Molecule SMILES: O=CCC(CC#C)C=O
Rotational constants A, B, C (GHz): 2.86333, 0.86606, 0.72622
Dipole moment mu (Debye): 3.1681
Isotropic polarizability alpha (Bohr^3): 75.69
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0401
HOMO-LUMO gap (Hartree): 0.2103
Electronic spatial extent r2 (Bohr^2): 1521.6119
Zero-point vibrational energy (Hartree): 0.131323
Internal energy at 0 K (Hartree): -421.807111
Internal energy at 298.15 K (Hartree): -421.796961
Enthalpy at 298.15 K (Hartree): -421.796017
Free energy at 298.15 K (Hartree): -421.844145
Heat capacity at 298.15 K (cal/mol K): 34.502
Atomization energy at 0 K (kcal/mol): -1724.6237727851
Atomization energy at 298.15 K (kcal/mol): -1733.364345646
Atomization enthalpy at 298.15 K (kcal/mol): -1742.847261654
Atomization free energy at 298.15 K (kcal/mol): -1611.7229810141