Molecule SMILES: COC1(C)CC1(O)CO
Rotational constants A, B, C (GHz): 2.67698, 1.20801, 0.98931
Dipole moment mu (Debye): 2.0977
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.3048
Electronic spatial extent r2 (Bohr^2): 1279.3121
Zero-point vibrational energy (Hartree): 0.179075
Internal energy at 0 K (Hartree): -461.329772
Internal energy at 298.15 K (Hartree): -461.319279
Enthalpy at 298.15 K (Hartree): -461.318335
Free energy at 298.15 K (Hartree): -461.364644
Heat capacity at 298.15 K (cal/mol K): 39.068
Atomization energy at 0 K (kcal/mol): -1915.2371616431
Atomization energy at 298.15 K (kcal/mol): -1927.316082384
Atomization enthalpy at 298.15 K (kcal/mol): -1939.170982412
Atomization free energy at 298.15 K (kcal/mol): -1773.9817481981