Molecule SMILES: OCC12COCC1C2O
Rotational constants A, B, C (GHz): 2.61401, 1.34223, 1.19825
Dipole moment mu (Debye): 1.7366
Isotropic polarizability alpha (Bohr^3): 70.46
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0696
HOMO-LUMO gap (Hartree): 0.3103
Electronic spatial extent r2 (Bohr^2): 1117.8652
Zero-point vibrational energy (Hartree): 0.160066
Internal energy at 0 K (Hartree): -460.139669
Internal energy at 298.15 K (Hartree): -460.131234
Enthalpy at 298.15 K (Hartree): -460.13029
Free energy at 298.15 K (Hartree): -460.172668
Heat capacity at 298.15 K (cal/mol K): 32.384
Atomization energy at 0 K (kcal/mol): -1796.2884381301
Atomization energy at 298.15 K (kcal/mol): -1807.8816669051
Atomization enthalpy at 298.15 K (kcal/mol): -1818.5505749231
Atomization free energy at 298.15 K (kcal/mol): -1667.2286621