Molecule SMILES: CC1C2CC(C)(C)C1O2
Rotational constants A, B, C (GHz): 2.3712, 1.68219, 1.29921
Dipole moment mu (Debye): 1.7169
Isotropic polarizability alpha (Bohr^3): 84.42
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0827
HOMO-LUMO gap (Hartree): 0.3231
Electronic spatial extent r2 (Bohr^2): 1112.2998
Zero-point vibrational energy (Hartree): 0.206113
Internal energy at 0 K (Hartree): -388.278241
Internal energy at 298.15 K (Hartree): -388.269404
Enthalpy at 298.15 K (Hartree): -388.26846
Free energy at 298.15 K (Hartree): -388.310806
Heat capacity at 298.15 K (cal/mol K): 35.756
Atomization energy at 0 K (kcal/mol): -2155.910080976
Atomization energy at 298.15 K (kcal/mol): -2170.8065171271
Atomization enthalpy at 298.15 K (kcal/mol): -2183.847409165
Atomization free energy at 298.15 K (kcal/mol): -2000.3480898401