Molecule SMILES: OC1COCOC1C=O
Rotational constants A, B, C (GHz): 2.97252, 1.32977, 1.08747
Dipole moment mu (Debye): 3.0588
Isotropic polarizability alpha (Bohr^3): 64.18
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1108.6906
Zero-point vibrational energy (Hartree): 0.135543
Internal energy at 0 K (Hartree): -496.098434
Internal energy at 298.15 K (Hartree): -496.09014
Enthalpy at 298.15 K (Hartree): -496.089196
Free energy at 298.15 K (Hartree): -496.13162
Heat capacity at 298.15 K (cal/mol K): 30.543
Atomization energy at 0 K (kcal/mol): -1634.0798716661
Atomization energy at 298.15 K (kcal/mol): -1643.983846213
Atomization enthalpy at 298.15 K (kcal/mol): -1653.466762221
Atomization free energy at 298.15 K (kcal/mol): -1518.2523779191