Molecule SMILES: CCOC1(C)C(O)C1O
Rotational constants A, B, C (GHz): 2.07827, 1.27586, 1.09353
Dipole moment mu (Debye): 1.7279
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0667
HOMO-LUMO gap (Hartree): 0.2936
Electronic spatial extent r2 (Bohr^2): 1275.2515
Zero-point vibrational energy (Hartree): 0.179557
Internal energy at 0 K (Hartree): -461.333789
Internal energy at 298.15 K (Hartree): -461.323472
Enthalpy at 298.15 K (Hartree): -461.322528
Free energy at 298.15 K (Hartree): -461.368868
Heat capacity at 298.15 K (cal/mol K): 38.195
Atomization energy at 0 K (kcal/mol): -1917.7578652961
Atomization energy at 298.15 K (kcal/mol): -1929.9472276211
Atomization enthalpy at 298.15 K (kcal/mol): -1941.802127649
Atomization free energy at 298.15 K (kcal/mol): -1776.6323462141