Molecule SMILES: CC1CC(O1)C(C)(C)O
Rotational constants A, B, C (GHz): 3.21648, 1.00875, 0.95532
Dipole moment mu (Debye): 1.0117
Isotropic polarizability alpha (Bohr^3): 81.76
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0697
HOMO-LUMO gap (Hartree): 0.3073
Electronic spatial extent r2 (Bohr^2): 1390.7623
Zero-point vibrational energy (Hartree): 0.202861
Internal energy at 0 K (Hartree): -425.423343
Internal energy at 298.15 K (Hartree): -425.412859
Enthalpy at 298.15 K (Hartree): -425.411915
Free energy at 298.15 K (Hartree): -425.458644
Heat capacity at 298.15 K (cal/mol K): 39.43
Atomization energy at 0 K (kcal/mol): -2110.2870391311
Atomization energy at 298.15 K (kcal/mol): -2124.1493404501
Atomization enthalpy at 298.15 K (kcal/mol): -2137.1902324881
Atomization free energy at 298.15 K (kcal/mol): -1956.185888947