Molecule SMILES: CC(=O)CC#CCC=O
Rotational constants A, B, C (GHz): 3.56425, 0.60548, 0.55889
Dipole moment mu (Debye): 2.2507
Isotropic polarizability alpha (Bohr^3): 79.08
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0356
HOMO-LUMO gap (Hartree): 0.2083
Electronic spatial extent r2 (Bohr^2): 1928.8781
Zero-point vibrational energy (Hartree): 0.130988
Internal energy at 0 K (Hartree): -421.828268
Internal energy at 298.15 K (Hartree): -421.817673
Enthalpy at 298.15 K (Hartree): -421.816729
Free energy at 298.15 K (Hartree): -421.867544
Heat capacity at 298.15 K (cal/mol K): 34.9
Atomization energy at 0 K (kcal/mol): -1737.8999806981
Atomization energy at 298.15 K (kcal/mol): -1746.361312054
Atomization enthalpy at 298.15 K (kcal/mol): -1755.844228062
Atomization free energy at 298.15 K (kcal/mol): -1626.406064105