Molecule SMILES: COC1(C)CC(O)C1O
Rotational constants A, B, C (GHz): 2.5973, 1.21682, 1.11897
Dipole moment mu (Debye): 3.3521
Isotropic polarizability alpha (Bohr^3): 74.27
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.3149
Electronic spatial extent r2 (Bohr^2): 1221.5042
Zero-point vibrational energy (Hartree): 0.18036
Internal energy at 0 K (Hartree): -461.342148
Internal energy at 298.15 K (Hartree): -461.332326
Enthalpy at 298.15 K (Hartree): -461.331382
Free energy at 298.15 K (Hartree): -461.376438
Heat capacity at 298.15 K (cal/mol K): 37.297
Atomization energy at 0 K (kcal/mol): -1923.0032130271
Atomization energy at 298.15 K (kcal/mol): -1935.5031923071
Atomization enthalpy at 298.15 K (kcal/mol): -1947.358092335
Atomization free energy at 298.15 K (kcal/mol): -1781.3825893441