Molecule SMILES: CC1CNC(=O)C=C1C
Rotational constants A, B, C (GHz): 2.75435, 1.3256, 0.92837
Dipole moment mu (Debye): 4.5541
Isotropic polarizability alpha (Bohr^3): 83.39
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.2088
Electronic spatial extent r2 (Bohr^2): 1272.1515
Zero-point vibrational energy (Hartree): 0.172126
Internal energy at 0 K (Hartree): -403.210113
Internal energy at 298.15 K (Hartree): -403.201248
Enthalpy at 298.15 K (Hartree): -403.200304
Free energy at 298.15 K (Hartree): -403.243385
Heat capacity at 298.15 K (cal/mol K): 33.953
Atomization energy at 0 K (kcal/mol): -1964.897596394
Atomization energy at 298.15 K (kcal/mol): -1977.1101765521
Atomization enthalpy at 298.15 K (kcal/mol): -1988.372080575
Atomization free energy at 298.15 K (kcal/mol): -1829.52758986