Molecule SMILES: COC1CC(O)C(C)O1
Rotational constants A, B, C (GHz): 2.27211, 1.41716, 1.25837
Dipole moment mu (Debye): 1.5153
Isotropic polarizability alpha (Bohr^3): 74.75
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0808
HOMO-LUMO gap (Hartree): 0.3324
Electronic spatial extent r2 (Bohr^2): 1155.0473
Zero-point vibrational energy (Hartree): 0.1822
Internal energy at 0 K (Hartree): -461.374217
Internal energy at 298.15 K (Hartree): -461.364902
Enthalpy at 298.15 K (Hartree): -461.363958
Free energy at 298.15 K (Hartree): -461.408225
Heat capacity at 298.15 K (cal/mol K): 35.102
Atomization energy at 0 K (kcal/mol): -1943.1267991481
Atomization energy at 298.15 K (kcal/mol): -1955.944925491
Atomization enthalpy at 298.15 K (kcal/mol): -1967.7998255191
Atomization free energy at 298.15 K (kcal/mol): -1801.3292179271