Molecule SMILES: N=C1N2CC2CC1=O
Rotational constants A, B, C (GHz): 3.38476, 2.36618, 1.54159
Dipole moment mu (Debye): 3.7801
Isotropic polarizability alpha (Bohr^3): 63.17
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.078
HOMO-LUMO gap (Hartree): 0.1684
Electronic spatial extent r2 (Bohr^2): 790.4178
Zero-point vibrational energy (Hartree): 0.108502
Internal energy at 0 K (Hartree): -378.718965
Internal energy at 298.15 K (Hartree): -378.712533
Enthalpy at 298.15 K (Hartree): -378.711589
Free energy at 298.15 K (Hartree): -378.74968
Heat capacity at 298.15 K (cal/mol K): 24.532
Atomization energy at 0 K (kcal/mol): -1412.626925494
Atomization energy at 298.15 K (kcal/mol): -1421.033663567
Atomization enthalpy at 298.15 K (kcal/mol): -1428.738219069
Atomization free energy at 298.15 K (kcal/mol): -1317.898794363