Molecule SMILES: COCCC(O)C=O
Rotational constants A, B, C (GHz): 6.70143, 0.77349, 0.7249
Dipole moment mu (Debye): 1.9309
Isotropic polarizability alpha (Bohr^3): 66.75
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.0393
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1531.4243
Zero-point vibrational energy (Hartree): 0.1507
Internal energy at 0 K (Hartree): -422.071549
Internal energy at 298.15 K (Hartree): -422.062034
Enthalpy at 298.15 K (Hartree): -422.06109
Free energy at 298.15 K (Hartree): -422.106682
Heat capacity at 298.15 K (cal/mol K): 32.405
Atomization energy at 0 K (kcal/mol): -1657.3905759981
Atomization energy at 298.15 K (kcal/mol): -1667.4169148
Atomization enthalpy at 298.15 K (kcal/mol): -1677.493454322
Atomization free energy at 298.15 K (kcal/mol): -1538.797022579