Molecule SMILES: COC1(C)C(O)C1O
Rotational constants A, B, C (GHz): 2.48098, 1.91332, 1.64669
Dipole moment mu (Debye): 1.6926
Isotropic polarizability alpha (Bohr^3): 63.86
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0656
HOMO-LUMO gap (Hartree): 0.2934
Electronic spatial extent r2 (Bohr^2): 914.149
Zero-point vibrational energy (Hartree): 0.15129
Internal energy at 0 K (Hartree): -422.039725
Internal energy at 298.15 K (Hartree): -422.030744
Enthalpy at 298.15 K (Hartree): -422.0298
Free energy at 298.15 K (Hartree): -422.072581
Heat capacity at 298.15 K (cal/mol K): 33.23
Atomization energy at 0 K (kcal/mol): -1637.420729582
Atomization energy at 298.15 K (kcal/mol): -1647.7821581901
Atomization enthalpy at 298.15 K (kcal/mol): -1657.8586977121
Atomization free energy at 298.15 K (kcal/mol): -1517.3983381701