Molecule SMILES: CC1CCC(NC=O)=C1
Rotational constants A, B, C (GHz): 4.40775, 0.89426, 0.77343
Dipole moment mu (Debye): 3.0229
Isotropic polarizability alpha (Bohr^3): 86.89
HOMO energy (Hartree): -0.2126
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1488.0517
Zero-point vibrational energy (Hartree): 0.17182
Internal energy at 0 K (Hartree): -403.199571
Internal energy at 298.15 K (Hartree): -403.190528
Enthalpy at 298.15 K (Hartree): -403.189583
Free energy at 298.15 K (Hartree): -403.234
Heat capacity at 298.15 K (cal/mol K): 33.475
Atomization energy at 0 K (kcal/mol): -1958.282396516
Atomization energy at 298.15 K (kcal/mol): -1970.383280072
Atomization enthalpy at 298.15 K (kcal/mol): -1981.644556586
Atomization free energy at 298.15 K (kcal/mol): -1823.638417895