Molecule SMILES: OC1COC11CC2OC12
Rotational constants A, B, C (GHz): 2.95689, 1.49781, 1.26952
Dipole moment mu (Debye): 0.5892
Isotropic polarizability alpha (Bohr^3): 67.33
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0621
HOMO-LUMO gap (Hartree): 0.307
Electronic spatial extent r2 (Bohr^2): 1019.5963
Zero-point vibrational energy (Hartree): 0.134988
Internal energy at 0 K (Hartree): -458.891652
Internal energy at 298.15 K (Hartree): -458.883846
Enthalpy at 298.15 K (Hartree): -458.882902
Free energy at 298.15 K (Hartree): -458.924244
Heat capacity at 298.15 K (cal/mol K): 29.849
Atomization energy at 0 K (kcal/mol): -1640.9981583911
Atomization energy at 298.15 K (kcal/mol): -1651.208984839
Atomization enthalpy at 298.15 K (kcal/mol): -1660.691900847
Atomization free energy at 298.15 K (kcal/mol): -1525.05394797