Molecule SMILES: OCC12COC1CO2
Rotational constants A, B, C (GHz): 3.71503, 1.82274, 1.49325
Dipole moment mu (Debye): 1.6167
Isotropic polarizability alpha (Bohr^3): 60.04
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0448
HOMO-LUMO gap (Hartree): 0.2979
Electronic spatial extent r2 (Bohr^2): 861.3767
Zero-point vibrational energy (Hartree): 0.130474
Internal energy at 0 K (Hartree): -420.820896
Internal energy at 298.15 K (Hartree): -420.813632
Enthalpy at 298.15 K (Hartree): -420.812688
Free energy at 298.15 K (Hartree): -420.852682
Heat capacity at 298.15 K (cal/mol K): 26.918
Atomization energy at 0 K (kcal/mol): -1500.4461825351
Atomization energy at 298.15 K (kcal/mol): -1510.107938608
Atomization enthalpy at 298.15 K (kcal/mol): -1518.99848612
Atomization free energy at 298.15 K (kcal/mol): -1393.123318265