Molecule SMILES: N=CN1CC2CC2C1=O
Rotational constants A, B, C (GHz): 3.20439, 1.44446, 1.10595
Dipole moment mu (Debye): 5.4466
Isotropic polarizability alpha (Bohr^3): 75.78
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0117
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1091.6079
Zero-point vibrational energy (Hartree): 0.137876
Internal energy at 0 K (Hartree): -418.033646
Internal energy at 298.15 K (Hartree): -418.025834
Enthalpy at 298.15 K (Hartree): -418.02489
Free energy at 298.15 K (Hartree): -418.066405
Heat capacity at 298.15 K (cal/mol K): 29.177
Atomization energy at 0 K (kcal/mol): -1705.901414261
Atomization energy at 298.15 K (kcal/mol): -1716.108475655
Atomization enthalpy at 298.15 K (kcal/mol): -1725.591391663
Atomization free energy at 298.15 K (kcal/mol): -1589.957831349