Molecule SMILES: c1cn2c(c1CO)CC2
Rotational constants A, B, C (GHz): 3.29452, 1.22994, 0.95805
Dipole moment mu (Debye): 2.19
Isotropic polarizability alpha (Bohr^3): 81.75
HOMO energy (Hartree): -0.1971
LUMO energy (Hartree): 0.0518
HOMO-LUMO gap (Hartree): 0.2489
Electronic spatial extent r2 (Bohr^2): 1233.453
Zero-point vibrational energy (Hartree): 0.149013
Internal energy at 0 K (Hartree): -401.940802
Internal energy at 298.15 K (Hartree): -401.932406
Enthalpy at 298.15 K (Hartree): -401.931462
Free energy at 298.15 K (Hartree): -401.975409
Heat capacity at 298.15 K (cal/mol K): 30.604
Atomization energy at 0 K (kcal/mol): -1796.2451400091
Atomization energy at 298.15 K (kcal/mol): -1806.9749164
Atomization enthalpy at 298.15 K (kcal/mol): -1817.050828413
Atomization free energy at 298.15 K (kcal/mol): -1675.0838197621