Molecule SMILES: COC1CC(O)CC1O
Rotational constants A, B, C (GHz): 2.5808, 1.24639, 1.08821
Dipole moment mu (Debye): 3.1247
Isotropic polarizability alpha (Bohr^3): 74.73
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0607
HOMO-LUMO gap (Hartree): 0.3015
Electronic spatial extent r2 (Bohr^2): 1229.1357
Zero-point vibrational energy (Hartree): 0.182444
Internal energy at 0 K (Hartree): -461.356721
Internal energy at 298.15 K (Hartree): -461.347433
Enthalpy at 298.15 K (Hartree): -461.346489
Free energy at 298.15 K (Hartree): -461.391023
Heat capacity at 298.15 K (cal/mol K): 35.277
Atomization energy at 0 K (kcal/mol): -1932.1479016841
Atomization energy at 298.15 K (kcal/mol): -1944.9829707701
Atomization enthalpy at 298.15 K (kcal/mol): -1956.8378707981
Atomization free energy at 298.15 K (kcal/mol): -1790.5348081091