Molecule SMILES: OC1COC(=O)C1=O
Rotational constants A, B, C (GHz): 3.52292, 2.02553, 1.33404
Dipole moment mu (Debye): 3.2948
Isotropic polarizability alpha (Bohr^3): 51.11
HOMO energy (Hartree): -0.2669
LUMO energy (Hartree): -0.0974
HOMO-LUMO gap (Hartree): 0.1696
Electronic spatial extent r2 (Bohr^2): 832.4332
Zero-point vibrational energy (Hartree): 0.083332
Internal energy at 0 K (Hartree): -455.649017
Internal energy at 298.15 K (Hartree): -455.642033
Enthalpy at 298.15 K (Hartree): -455.641089
Free energy at 298.15 K (Hartree): -455.680537
Heat capacity at 298.15 K (cal/mol K): 24.819
Atomization energy at 0 K (kcal/mol): -1256.5999501891
Atomization energy at 298.15 K (kcal/mol): -1262.882570297
Atomization enthalpy at 298.15 K (kcal/mol): -1269.4011337891
Atomization free energy at 298.15 K (kcal/mol): -1175.596068397