Molecule SMILES: COCCC(O)COC
Rotational constants A, B, C (GHz): 4.39374, 0.64011, 0.58183
Dipole moment mu (Debye): 1.9608
Isotropic polarizability alpha (Bohr^3): 80.79
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.3273
Electronic spatial extent r2 (Bohr^2): 1974.2643
Zero-point vibrational energy (Hartree): 0.203044
Internal energy at 0 K (Hartree): -462.540458
Internal energy at 298.15 K (Hartree): -462.52918
Enthalpy at 298.15 K (Hartree): -462.528236
Free energy at 298.15 K (Hartree): -462.577907
Heat capacity at 298.15 K (cal/mol K): 39.233
Atomization energy at 0 K (kcal/mol): -2047.1019029031
Atomization energy at 298.15 K (kcal/mol): -2060.4653345671
Atomization enthalpy at 298.15 K (kcal/mol): -2073.5062266051
Atomization free energy at 298.15 K (kcal/mol): -1894.0926183791