Molecule SMILES: N=CN1C2CC2CC1=O
Rotational constants A, B, C (GHz): 2.89108, 1.55364, 1.09668
Dipole moment mu (Debye): 5.2447
Isotropic polarizability alpha (Bohr^3): 75.67
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0144
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1087.8156
Zero-point vibrational energy (Hartree): 0.137338
Internal energy at 0 K (Hartree): -418.032135
Internal energy at 298.15 K (Hartree): -418.024305
Enthalpy at 298.15 K (Hartree): -418.023361
Free energy at 298.15 K (Hartree): -418.064941
Heat capacity at 298.15 K (cal/mol K): 29.431
Atomization energy at 0 K (kcal/mol): -1704.953248162
Atomization energy at 298.15 K (kcal/mol): -1715.1490143941
Atomization enthalpy at 298.15 K (kcal/mol): -1724.631930402
Atomization free energy at 298.15 K (kcal/mol): -1589.039158173