Molecule SMILES: COC1CC(O)C1(C)O
Rotational constants A, B, C (GHz): 2.42434, 1.20164, 1.01655
Dipole moment mu (Debye): 1.3311
Isotropic polarizability alpha (Bohr^3): 74.96
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.307
Electronic spatial extent r2 (Bohr^2): 1285.373
Zero-point vibrational energy (Hartree): 0.179295
Internal energy at 0 K (Hartree): -461.339401
Internal energy at 298.15 K (Hartree): -461.329025
Enthalpy at 298.15 K (Hartree): -461.328081
Free energy at 298.15 K (Hartree): -461.37428
Heat capacity at 298.15 K (cal/mol K): 38.447
Atomization energy at 0 K (kcal/mol): -1921.2794458041
Atomization energy at 298.15 K (kcal/mol): -1933.4317850981
Atomization enthalpy at 298.15 K (kcal/mol): -1945.286685126
Atomization free energy at 298.15 K (kcal/mol): -1780.0284249221