Molecule SMILES: COCCC(C=O)C=O
Rotational constants A, B, C (GHz): 2.51001, 0.76625, 0.61909
Dipole moment mu (Debye): 2.8103
Isotropic polarizability alpha (Bohr^3): 75.49
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): -0.0585
HOMO-LUMO gap (Hartree): 0.1982
Electronic spatial extent r2 (Bohr^2): 1775.4116
Zero-point vibrational energy (Hartree): 0.154662
Internal energy at 0 K (Hartree): -460.160935
Internal energy at 298.15 K (Hartree): -460.150099
Enthalpy at 298.15 K (Hartree): -460.149155
Free energy at 298.15 K (Hartree): -460.199204
Heat capacity at 298.15 K (cal/mol K): 35.523
Atomization energy at 0 K (kcal/mol): -1809.6330445241
Atomization energy at 298.15 K (kcal/mol): -1819.71962419
Atomization enthalpy at 298.15 K (kcal/mol): -1830.388532208
Atomization free energy at 298.15 K (kcal/mol): -1683.8802409241