Molecule SMILES: COC1CC(C)(O)C1O
Rotational constants A, B, C (GHz): 2.61695, 1.2316, 1.08126
Dipole moment mu (Debye): 3.2535
Isotropic polarizability alpha (Bohr^3): 75.48
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0652
HOMO-LUMO gap (Hartree): 0.3051
Electronic spatial extent r2 (Bohr^2): 1248.1996
Zero-point vibrational energy (Hartree): 0.178955
Internal energy at 0 K (Hartree): -461.339174
Internal energy at 298.15 K (Hartree): -461.328707
Enthalpy at 298.15 K (Hartree): -461.327763
Free energy at 298.15 K (Hartree): -461.374232
Heat capacity at 298.15 K (cal/mol K): 38.4
Atomization energy at 0 K (kcal/mol): -1921.1370012611
Atomization energy at 298.15 K (kcal/mol): -1933.2322372361
Atomization enthalpy at 298.15 K (kcal/mol): -1945.0871372641
Atomization free energy at 298.15 K (kcal/mol): -1779.9983044901