Molecule SMILES: COC1(C)C(O)C1(C)O
Rotational constants A, B, C (GHz): 2.1199, 1.42227, 1.18833
Dipole moment mu (Debye): 2.5416
Isotropic polarizability alpha (Bohr^3): 75.28
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0695
HOMO-LUMO gap (Hartree): 0.2961
Electronic spatial extent r2 (Bohr^2): 1188.4141
Zero-point vibrational energy (Hartree): 0.177997
Internal energy at 0 K (Hartree): -461.32944
Internal energy at 298.15 K (Hartree): -461.31854
Enthalpy at 298.15 K (Hartree): -461.317596
Free energy at 298.15 K (Hartree): -461.364499
Heat capacity at 298.15 K (cal/mol K): 40.151
Atomization energy at 0 K (kcal/mol): -1915.0288286551
Atomization energy at 298.15 K (kcal/mol): -1926.8523532331
Atomization enthalpy at 298.15 K (kcal/mol): -1938.707253261
Atomization free energy at 298.15 K (kcal/mol): -1773.8907593931