Molecule SMILES: COCC1(O)CCC1=O
Rotational constants A, B, C (GHz): 2.58725, 1.12657, 1.03882
Dipole moment mu (Debye): 3.5992
Isotropic polarizability alpha (Bohr^3): 73.06
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 1279.8664
Zero-point vibrational energy (Hartree): 0.156282
Internal energy at 0 K (Hartree): -460.153646
Internal energy at 298.15 K (Hartree): -460.143876
Enthalpy at 298.15 K (Hartree): -460.142932
Free energy at 298.15 K (Hartree): -460.188815
Heat capacity at 298.15 K (cal/mol K): 35.003
Atomization energy at 0 K (kcal/mol): -1805.0591314231
Atomization energy at 298.15 K (kcal/mol): -1815.814635683
Atomization enthalpy at 298.15 K (kcal/mol): -1826.483543701
Atomization free energy at 298.15 K (kcal/mol): -1677.361049923