Molecule SMILES: CC12CC(CC1O2)C=O
Rotational constants A, B, C (GHz): 3.84728, 1.02478, 0.9114
Dipole moment mu (Debye): 3.3181
Isotropic polarizability alpha (Bohr^3): 76.12
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 1302.9841
Zero-point vibrational energy (Hartree): 0.158312
Internal energy at 0 K (Hartree): -423.041552
Internal energy at 298.15 K (Hartree): -423.032972
Enthalpy at 298.15 K (Hartree): -423.032028
Free energy at 298.15 K (Hartree): -423.075115
Heat capacity at 298.15 K (cal/mol K): 32.183
Atomization energy at 0 K (kcal/mol): -1871.3949903401
Atomization energy at 298.15 K (kcal/mol): -1882.8978578191
Atomization enthalpy at 298.15 K (kcal/mol): -1893.5667658371
Atomization free energy at 298.15 K (kcal/mol): -1742.9451530581