Molecule SMILES: OC12CC(C=C1)C2=O
Rotational constants A, B, C (GHz): 2.77628, 2.61471, 1.9415
Dipole moment mu (Debye): 2.0156
Isotropic polarizability alpha (Bohr^3): 62.35
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0019
HOMO-LUMO gap (Hartree): 0.2327
Electronic spatial extent r2 (Bohr^2): 734.6318
Zero-point vibrational energy (Hartree): 0.106603
Internal energy at 0 K (Hartree): -382.521049
Internal energy at 298.15 K (Hartree): -382.514215
Enthalpy at 298.15 K (Hartree): -382.513271
Free energy at 298.15 K (Hartree): -382.552044
Heat capacity at 298.15 K (cal/mol K): 26.072
Atomization energy at 0 K (kcal/mol): -1449.3079640891
Atomization energy at 298.15 K (kcal/mol): -1457.4630710531
Atomization enthalpy at 298.15 K (kcal/mol): -1465.167626555
Atomization free energy at 298.15 K (kcal/mol): -1355.1157256441