Molecule SMILES: C(CC#CC=O)C=O
Rotational constants A, B, C (GHz): 15.33229, 0.5588, 0.54838
Dipole moment mu (Debye): 1.9185
Isotropic polarizability alpha (Bohr^3): 71
HOMO energy (Hartree): -0.2663
LUMO energy (Hartree): -0.0677
HOMO-LUMO gap (Hartree): 0.1986
Electronic spatial extent r2 (Bohr^2): 1851.768
Zero-point vibrational energy (Hartree): 0.103531
Internal energy at 0 K (Hartree): -382.524927
Internal energy at 298.15 K (Hartree): -382.515777
Enthalpy at 298.15 K (Hartree): -382.514833
Free energy at 298.15 K (Hartree): -382.561633
Heat capacity at 298.15 K (cal/mol K): 28.893
Atomization energy at 0 K (kcal/mol): -1451.741443991
Atomization energy at 298.15 K (kcal/mol): -1458.4432401111
Atomization enthalpy at 298.15 K (kcal/mol): -1466.147795613
Atomization free energy at 298.15 K (kcal/mol): -1361.132909445