Molecule SMILES: CCC1CC=CNC1=O
Rotational constants A, B, C (GHz): 2.32293, 1.50567, 1.13392
Dipole moment mu (Debye): 2.9132
Isotropic polarizability alpha (Bohr^3): 80.92
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): -0.0033
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 1163.584
Zero-point vibrational energy (Hartree): 0.172536
Internal energy at 0 K (Hartree): -403.207109
Internal energy at 298.15 K (Hartree): -403.198321
Enthalpy at 298.15 K (Hartree): -403.197376
Free energy at 298.15 K (Hartree): -403.240689
Heat capacity at 298.15 K (cal/mol K): 33.311
Atomization energy at 0 K (kcal/mol): -1963.0125593581
Atomization energy at 298.15 K (kcal/mol): -1975.2734577091
Atomization enthalpy at 298.15 K (kcal/mol): -1986.534734223
Atomization free energy at 298.15 K (kcal/mol): -1827.8358255961