Molecule SMILES: c1c2n(c(=O)o1)CCN2
Rotational constants A, B, C (GHz): 3.3243, 1.65258, 1.12762
Dipole moment mu (Debye): 6.0652
Isotropic polarizability alpha (Bohr^3): 67.13
HOMO energy (Hartree): -0.1932
LUMO energy (Hartree): 0.0451
HOMO-LUMO gap (Hartree): 0.2383
Electronic spatial extent r2 (Bohr^2): 1006.6791
Zero-point vibrational energy (Hartree): 0.116069
Internal energy at 0 K (Hartree): -453.988584
Internal energy at 298.15 K (Hartree): -453.981639
Enthalpy at 298.15 K (Hartree): -453.980695
Free energy at 298.15 K (Hartree): -454.020072
Heat capacity at 298.15 K (cal/mol K): 26.575
Atomization energy at 0 K (kcal/mol): -1541.2913708541
Atomization energy at 298.15 K (kcal/mol): -1550.264749554
Atomization enthalpy at 298.15 K (kcal/mol): -1558.5616735521
Atomization free energy at 298.15 K (kcal/mol): -1437.6651621031