Molecule SMILES: CC1=CC2(CO)CC1O2
Rotational constants A, B, C (GHz): 3.28558, 1.2381, 1.08896
Dipole moment mu (Debye): 2.4193
Isotropic polarizability alpha (Bohr^3): 76.6
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 1183.802
Zero-point vibrational energy (Hartree): 0.158502
Internal energy at 0 K (Hartree): -422.981652
Internal energy at 298.15 K (Hartree): -422.973124
Enthalpy at 298.15 K (Hartree): -422.972179
Free energy at 298.15 K (Hartree): -423.014774
Heat capacity at 298.15 K (cal/mol K): 32.769
Atomization energy at 0 K (kcal/mol): -1833.8072012401
Atomization energy at 298.15 K (kcal/mol): -1845.342699187
Atomization enthalpy at 298.15 K (kcal/mol): -1856.010979696
Atomization free energy at 298.15 K (kcal/mol): -1705.080632489