Molecule SMILES: CC12OC1(CO)C1OC21
Rotational constants A, B, C (GHz): 2.53039, 1.50789, 1.17255
Dipole moment mu (Debye): 1.723
Isotropic polarizability alpha (Bohr^3): 67.3
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0526
HOMO-LUMO gap (Hartree): 0.3047
Electronic spatial extent r2 (Bohr^2): 1084.5972
Zero-point vibrational energy (Hartree): 0.13357
Internal energy at 0 K (Hartree): -458.885954
Internal energy at 298.15 K (Hartree): -458.877479
Enthalpy at 298.15 K (Hartree): -458.876535
Free energy at 298.15 K (Hartree): -458.919152
Heat capacity at 298.15 K (cal/mol K): 31.776
Atomization energy at 0 K (kcal/mol): -1637.4226121091
Atomization energy at 298.15 K (kcal/mol): -1647.213635036
Atomization enthalpy at 298.15 K (kcal/mol): -1656.696551044
Atomization free energy at 298.15 K (kcal/mol): -1521.858672142