Molecule SMILES: CC12CC(C1)COC2=O
Rotational constants A, B, C (GHz): 2.38457, 1.99653, 1.32806
Dipole moment mu (Debye): 4.3202
Isotropic polarizability alpha (Bohr^3): 74.81
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 999.954
Zero-point vibrational energy (Hartree): 0.160828
Internal energy at 0 K (Hartree): -423.065919
Internal energy at 298.15 K (Hartree): -423.058196
Enthalpy at 298.15 K (Hartree): -423.057252
Free energy at 298.15 K (Hartree): -423.097779
Heat capacity at 298.15 K (cal/mol K): 30.603
Atomization energy at 0 K (kcal/mol): -1886.6855021431
Atomization energy at 298.15 K (kcal/mol): -1898.7261448351
Atomization enthalpy at 298.15 K (kcal/mol): -1909.395052853
Atomization free energy at 298.15 K (kcal/mol): -1757.1670170341