Molecule SMILES: OC1CC2COCC1O2
Rotational constants A, B, C (GHz): 2.32606, 1.92695, 1.66725
Dipole moment mu (Debye): 1.3357
Isotropic polarizability alpha (Bohr^3): 69.05
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.3124
Electronic spatial extent r2 (Bohr^2): 922.7741
Zero-point vibrational energy (Hartree): 0.163016
Internal energy at 0 K (Hartree): -460.168157
Internal energy at 298.15 K (Hartree): -460.161198
Enthalpy at 298.15 K (Hartree): -460.160254
Free energy at 298.15 K (Hartree): -460.199234
Heat capacity at 298.15 K (cal/mol K): 28.924
Atomization energy at 0 K (kcal/mol): -1814.1649145221
Atomization energy at 298.15 K (kcal/mol): -1826.684346581
Atomization enthalpy at 298.15 K (kcal/mol): -1837.353254599
Atomization free energy at 298.15 K (kcal/mol): -1683.899066194