Molecule SMILES: O=C1CC2CC3C1N23
Rotational constants A, B, C (GHz): 4.13964, 2.18561, 1.86214
Dipole moment mu (Debye): 2.6566
Isotropic polarizability alpha (Bohr^3): 64.05
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 735.9862
Zero-point vibrational energy (Hartree): 0.121184
Internal energy at 0 K (Hartree): -362.649267
Internal energy at 298.15 K (Hartree): -362.643467
Enthalpy at 298.15 K (Hartree): -362.642523
Free energy at 298.15 K (Hartree): -362.679065
Heat capacity at 298.15 K (cal/mol K): 23.359
Atomization energy at 0 K (kcal/mol): -1517.4949745561
Atomization energy at 298.15 K (kcal/mol): -1527.18747857
Atomization enthalpy at 298.15 K (kcal/mol): -1535.485030077
Atomization free energy at 298.15 K (kcal/mol): -1415.814043705