Molecule SMILES: c1c(c(cn1C=O)N)N
Rotational constants A, B, C (GHz): 3.70134, 1.11332, 0.85833
Dipole moment mu (Debye): 3.8614
Isotropic polarizability alpha (Bohr^3): 79.8
HOMO energy (Hartree): -0.1999
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.184
Electronic spatial extent r2 (Bohr^2): 1273.889
Zero-point vibrational energy (Hartree): 0.12596
Internal energy at 0 K (Hartree): -434.113529
Internal energy at 298.15 K (Hartree): -434.105047
Enthalpy at 298.15 K (Hartree): -434.104102
Free energy at 298.15 K (Hartree): -434.146383
Heat capacity at 298.15 K (cal/mol K): 32.09
Atomization energy at 0 K (kcal/mol): -1607.424544364
Atomization energy at 298.15 K (kcal/mol): -1616.321994475
Atomization enthalpy at 298.15 K (kcal/mol): -1625.211286969
Atomization free energy at 298.15 K (kcal/mol): -1497.917948774