Molecule SMILES: OCC1C2OCC12CO
Rotational constants A, B, C (GHz): 3.29808, 1.02327, 0.89594
Dipole moment mu (Debye): 2.8769
Isotropic polarizability alpha (Bohr^3): 71.77
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0639
HOMO-LUMO gap (Hartree): 0.2983
Electronic spatial extent r2 (Bohr^2): 1327.5112
Zero-point vibrational energy (Hartree): 0.158128
Internal energy at 0 K (Hartree): -460.09732
Internal energy at 298.15 K (Hartree): -460.087985
Enthalpy at 298.15 K (Hartree): -460.087041
Free energy at 298.15 K (Hartree): -460.131979
Heat capacity at 298.15 K (cal/mol K): 33.939
Atomization energy at 0 K (kcal/mol): -1769.7140594891
Atomization energy at 298.15 K (kcal/mol): -1780.742530164
Atomization enthalpy at 298.15 K (kcal/mol): -1791.411438182
Atomization free energy at 298.15 K (kcal/mol): -1641.695948399