Molecule SMILES: CC1CC=CNC(=O)C1
Rotational constants A, B, C (GHz): 2.17543, 1.56389, 0.96035
Dipole moment mu (Debye): 2.9814
Isotropic polarizability alpha (Bohr^3): 82.94
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): 0.0002
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1239.0435
Zero-point vibrational energy (Hartree): 0.173094
Internal energy at 0 K (Hartree): -403.203617
Internal energy at 298.15 K (Hartree): -403.195063
Enthalpy at 298.15 K (Hartree): -403.194119
Free energy at 298.15 K (Hartree): -403.236829
Heat capacity at 298.15 K (cal/mol K): 32.939
Atomization energy at 0 K (kcal/mol): -1960.82129793
Atomization energy at 298.15 K (kcal/mol): -1973.2290333871
Atomization enthalpy at 298.15 K (kcal/mol): -1984.49093741
Atomization free energy at 298.15 K (kcal/mol): -1825.4136408561