Molecule SMILES: O=C1CC2OCCOC12
Rotational constants A, B, C (GHz): 2.67103, 1.68296, 1.31303
Dipole moment mu (Debye): 2.7173
Isotropic polarizability alpha (Bohr^3): 68.39
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.2053
Electronic spatial extent r2 (Bohr^2): 992.5046
Zero-point vibrational energy (Hartree): 0.136768
Internal energy at 0 K (Hartree): -458.957013
Internal energy at 298.15 K (Hartree): -458.949704
Enthalpy at 298.15 K (Hartree): -458.94876
Free energy at 298.15 K (Hartree): -458.988876
Heat capacity at 298.15 K (cal/mol K): 28.452
Atomization energy at 0 K (kcal/mol): -1682.0127741401
Atomization energy at 298.15 K (kcal/mol): -1692.535472561
Atomization enthalpy at 298.15 K (kcal/mol): -1702.018388569
Atomization free energy at 298.15 K (kcal/mol): -1565.611109658