Molecule SMILES: CC1CC(=O)C2CC1O2
Rotational constants A, B, C (GHz): 2.60925, 1.63007, 1.22211
Dipole moment mu (Debye): 2.9527
Isotropic polarizability alpha (Bohr^3): 74.33
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 1065.5256
Zero-point vibrational energy (Hartree): 0.16029
Internal energy at 0 K (Hartree): -423.038361
Internal energy at 298.15 K (Hartree): -423.030546
Enthalpy at 298.15 K (Hartree): -423.029602
Free energy at 298.15 K (Hartree): -423.070737
Heat capacity at 298.15 K (cal/mol K): 30.63
Atomization energy at 0 K (kcal/mol): -1869.3926091211
Atomization energy at 298.15 K (kcal/mol): -1881.3755209851
Atomization enthalpy at 298.15 K (kcal/mol): -1892.0444290031
Atomization free energy at 298.15 K (kcal/mol): -1740.197918656