Molecule SMILES: OC1C(O)C1C1COC1
Rotational constants A, B, C (GHz): 3.11036, 1.0515, 0.91439
Dipole moment mu (Debye): 3.5156
Isotropic polarizability alpha (Bohr^3): 71.44
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0457
HOMO-LUMO gap (Hartree): 0.2836
Electronic spatial extent r2 (Bohr^2): 1305.5781
Zero-point vibrational energy (Hartree): 0.158468
Internal energy at 0 K (Hartree): -460.103184
Internal energy at 298.15 K (Hartree): -460.094103
Enthalpy at 298.15 K (Hartree): -460.093159
Free energy at 298.15 K (Hartree): -460.138471
Heat capacity at 298.15 K (cal/mol K): 33.01
Atomization energy at 0 K (kcal/mol): -1773.3937722651
Atomization energy at 298.15 K (kcal/mol): -1784.581630226
Atomization enthalpy at 298.15 K (kcal/mol): -1795.250538244
Atomization free energy at 298.15 K (kcal/mol): -1645.769736827