Molecule SMILES: CCC1=CC(=O)CC1C
Rotational constants A, B, C (GHz): 2.59984, 1.15887, 0.89634
Dipole moment mu (Debye): 4.2423
Isotropic polarizability alpha (Bohr^3): 87.2
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): -0.0364
HOMO-LUMO gap (Hartree): 0.1925
Electronic spatial extent r2 (Bohr^2): 1368.4535
Zero-point vibrational energy (Hartree): 0.182124
Internal energy at 0 K (Hartree): -387.14532
Internal energy at 298.15 K (Hartree): -387.135832
Enthalpy at 298.15 K (Hartree): -387.134888
Free energy at 298.15 K (Hartree): -387.180298
Heat capacity at 298.15 K (cal/mol K): 35.055
Atomization energy at 0 K (kcal/mol): -2072.8435771011
Atomization energy at 298.15 K (kcal/mol): -2085.5543994051
Atomization enthalpy at 298.15 K (kcal/mol): -2097.409299433
Atomization free energy at 298.15 K (kcal/mol): -1932.1667269541