Molecule SMILES: NC(=O)C1CC1CC=O
Rotational constants A, B, C (GHz): 3.46136, 0.85744, 0.78079
Dipole moment mu (Debye): 6.0055
Isotropic polarizability alpha (Bohr^3): 74.3
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1469.1374
Zero-point vibrational energy (Hartree): 0.145473
Internal energy at 0 K (Hartree): -439.118119
Internal energy at 298.15 K (Hartree): -439.108125
Enthalpy at 298.15 K (Hartree): -439.107181
Free energy at 298.15 K (Hartree): -439.155067
Heat capacity at 298.15 K (cal/mol K): 34.359
Atomization energy at 0 K (kcal/mol): -1770.837300599
Atomization energy at 298.15 K (kcal/mol): -1780.563690099
Atomization enthalpy at 298.15 K (kcal/mol): -1790.639602112
Atomization free energy at 298.15 K (kcal/mol): -1650.888955249