Molecule SMILES: OCC12C(O)C1C1OC21
Rotational constants A, B, C (GHz): 2.55967, 1.44377, 1.23365
Dipole moment mu (Debye): 2.2245
Isotropic polarizability alpha (Bohr^3): 67.4
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0414
HOMO-LUMO gap (Hartree): 0.2813
Electronic spatial extent r2 (Bohr^2): 1063.5589
Zero-point vibrational energy (Hartree): 0.134896
Internal energy at 0 K (Hartree): -458.865014
Internal energy at 298.15 K (Hartree): -458.857027
Enthalpy at 298.15 K (Hartree): -458.856082
Free energy at 298.15 K (Hartree): -458.897598
Heat capacity at 298.15 K (cal/mol K): 31.117
Atomization energy at 0 K (kcal/mol): -1624.2825736491
Atomization energy at 298.15 K (kcal/mol): -1634.379820968
Atomization enthalpy at 298.15 K (kcal/mol): -1643.862109467
Atomization free energy at 298.15 K (kcal/mol): -1508.3333431561