Molecule SMILES: CC12CC1C(C)(C)O2
Rotational constants A, B, C (GHz): 3.50896, 1.79611, 1.51791
Dipole moment mu (Debye): 1.4743
Isotropic polarizability alpha (Bohr^3): 75.14
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0902
HOMO-LUMO gap (Hartree): 0.3161
Electronic spatial extent r2 (Bohr^2): 946.7864
Zero-point vibrational energy (Hartree): 0.174706
Internal energy at 0 K (Hartree): -348.984114
Internal energy at 298.15 K (Hartree): -348.975554
Enthalpy at 298.15 K (Hartree): -348.97461
Free energy at 298.15 K (Hartree): -349.016189
Heat capacity at 298.15 K (cal/mol K): 33.321
Atomization energy at 0 K (kcal/mol): -1875.533412195
Atomization energy at 298.15 K (kcal/mol): -1887.9373825981
Atomization enthalpy at 298.15 K (kcal/mol): -1899.19991413
Atomization free energy at 298.15 K (kcal/mol): -1742.1620218261