Molecule SMILES: OC1C2COCC12
Rotational constants A, B, C (GHz): 4.06803, 2.79182, 2.78934
Dipole moment mu (Debye): 2.1962
Isotropic polarizability alpha (Bohr^3): 55.62
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.3105
Electronic spatial extent r2 (Bohr^2): 599.1207
Zero-point vibrational energy (Hartree): 0.127341
Internal energy at 0 K (Hartree): -345.636145
Internal energy at 298.15 K (Hartree): -345.630361
Enthalpy at 298.15 K (Hartree): -345.629417
Free energy at 298.15 K (Hartree): -345.665448
Heat capacity at 298.15 K (cal/mol K): 22.785
Atomization energy at 0 K (kcal/mol): -1425.037170987
Atomization energy at 298.15 K (kcal/mol): -1434.739087636
Atomization enthalpy at 298.15 K (kcal/mol): -1443.037266652
Atomization free energy at 298.15 K (kcal/mol): -1325.539343947