Molecule SMILES: O=CC12CC(CO1)C=C2
Rotational constants A, B, C (GHz): 3.3466, 1.50863, 1.3326
Dipole moment mu (Debye): 3.1947
Isotropic polarizability alpha (Bohr^3): 72.51
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.0318
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 984.7743
Zero-point vibrational energy (Hartree): 0.136906
Internal energy at 0 K (Hartree): -421.8285
Internal energy at 298.15 K (Hartree): -421.821362
Enthalpy at 298.15 K (Hartree): -421.820418
Free energy at 298.15 K (Hartree): -421.860134
Heat capacity at 298.15 K (cal/mol K): 28.251
Atomization energy at 0 K (kcal/mol): -1738.0455627861
Atomization energy at 298.15 K (kcal/mol): -1748.6761927551
Atomization enthalpy at 298.15 K (kcal/mol): -1758.159108763
Atomization free energy at 298.15 K (kcal/mol): -1621.7562224151