Molecule SMILES: OC1C2COC1CO2
Rotational constants A, B, C (GHz): 3.27433, 2.2399, 2.13925
Dipole moment mu (Debye): 2.041
Isotropic polarizability alpha (Bohr^3): 59.13
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0612
HOMO-LUMO gap (Hartree): 0.3041
Electronic spatial extent r2 (Bohr^2): 731.573
Zero-point vibrational energy (Hartree): 0.132496
Internal energy at 0 K (Hartree): -420.862928
Internal energy at 298.15 K (Hartree): -420.856524
Enthalpy at 298.15 K (Hartree): -420.85558
Free energy at 298.15 K (Hartree): -420.893123
Heat capacity at 298.15 K (cal/mol K): 25.407
Atomization energy at 0 K (kcal/mol): -1526.8216408231
Atomization energy at 298.15 K (kcal/mol): -1537.023054636
Atomization enthalpy at 298.15 K (kcal/mol): -1545.913602148
Atomization free energy at 298.15 K (kcal/mol): -1418.500409734