Molecule SMILES: CC12CC1C(O2)C=O
Rotational constants A, B, C (GHz): 4.50078, 1.42045, 1.28745
Dipole moment mu (Debye): 3.0919
Isotropic polarizability alpha (Bohr^3): 65.78
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.034
HOMO-LUMO gap (Hartree): 0.2078
Electronic spatial extent r2 (Bohr^2): 974.4754
Zero-point vibrational energy (Hartree): 0.128245
Internal energy at 0 K (Hartree): -383.707881
Internal energy at 298.15 K (Hartree): -383.700114
Enthalpy at 298.15 K (Hartree): -383.699169
Free energy at 298.15 K (Hartree): -383.740387
Heat capacity at 298.15 K (cal/mol K): 28.334
Atomization energy at 0 K (kcal/mol): -1566.204105663
Atomization energy at 298.15 K (kcal/mol): -1575.550852218
Atomization enthalpy at 298.15 K (kcal/mol): -1584.440772221
Atomization free energy at 298.15 K (kcal/mol): -1459.5890715451