Molecule SMILES: OC12C=CC3(O)C1CC23
Rotational constants A, B, C (GHz): 2.98183, 1.90245, 1.35597
Dipole moment mu (Debye): 1.2755
Isotropic polarizability alpha (Bohr^3): 71.76
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): -0.0008
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 930.8608
Zero-point vibrational energy (Hartree): 0.135437
Internal energy at 0 K (Hartree): -421.760862
Internal energy at 298.15 K (Hartree): -421.753532
Enthalpy at 298.15 K (Hartree): -421.752587
Free energy at 298.15 K (Hartree): -421.791816
Heat capacity at 298.15 K (cal/mol K): 30.727
Atomization energy at 0 K (kcal/mol): -1695.602109044
Atomization energy at 298.15 K (kcal/mol): -1706.1122572851
Atomization enthalpy at 298.15 K (kcal/mol): -1715.594545784
Atomization free energy at 298.15 K (kcal/mol): -1578.886062553