Molecule SMILES: CC12CC(C=O)=CC1O2
Rotational constants A, B, C (GHz): 3.77864, 1.11923, 0.95148
Dipole moment mu (Debye): 3.1289
Isotropic polarizability alpha (Bohr^3): 77.04
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.0678
HOMO-LUMO gap (Hartree): 0.1851
Electronic spatial extent r2 (Bohr^2): 1229.7195
Zero-point vibrational energy (Hartree): 0.134736
Internal energy at 0 K (Hartree): -421.837211
Internal energy at 298.15 K (Hartree): -421.829077
Enthalpy at 298.15 K (Hartree): -421.828133
Free energy at 298.15 K (Hartree): -421.869925
Heat capacity at 298.15 K (cal/mol K): 30.659
Atomization energy at 0 K (kcal/mol): -1743.5117936851
Atomization energy at 298.15 K (kcal/mol): -1753.51742469
Atomization enthalpy at 298.15 K (kcal/mol): -1763.000340698
Atomization free energy at 298.15 K (kcal/mol): -1627.9001630341