Molecule SMILES: CC12CC1C(C)(O)C2O
Rotational constants A, B, C (GHz): 2.33528, 1.44188, 1.31588
Dipole moment mu (Debye): 1.8844
Isotropic polarizability alpha (Bohr^3): 78.43
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0636
HOMO-LUMO gap (Hartree): 0.3097
Electronic spatial extent r2 (Bohr^2): 1128.7133
Zero-point vibrational energy (Hartree): 0.180363
Internal energy at 0 K (Hartree): -424.207851
Internal energy at 298.15 K (Hartree): -424.198241
Enthalpy at 298.15 K (Hartree): -424.197297
Free energy at 298.15 K (Hartree): -424.24141
Heat capacity at 298.15 K (cal/mol K): 37.35
Atomization energy at 0 K (kcal/mol): -1975.4064896171
Atomization energy at 298.15 K (kcal/mol): -1988.0401283141
Atomization enthalpy at 298.15 K (kcal/mol): -1999.895028342
Atomization free energy at 298.15 K (kcal/mol): -1833.583180527