Molecule SMILES: CC1(C)CC(O)C1(C)O
Rotational constants A, B, C (GHz): 2.08129, 1.40399, 1.29558
Dipole moment mu (Debye): 1.5353
Isotropic polarizability alpha (Bohr^3): 80.77
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0625
HOMO-LUMO gap (Hartree): 0.2987
Electronic spatial extent r2 (Bohr^2): 1182.5228
Zero-point vibrational energy (Hartree): 0.202376
Internal energy at 0 K (Hartree): -425.42428
Internal energy at 298.15 K (Hartree): -425.413665
Enthalpy at 298.15 K (Hartree): -425.412721
Free energy at 298.15 K (Hartree): -425.458466
Heat capacity at 298.15 K (cal/mol K): 41.189
Atomization energy at 0 K (kcal/mol): -2110.8750150641
Atomization energy at 298.15 K (kcal/mol): -2124.655112704
Atomization enthalpy at 298.15 K (kcal/mol): -2137.696004742
Atomization free energy at 298.15 K (kcal/mol): -1956.074192345