Molecule SMILES: CC(=O)C#CCC=O
Rotational constants A, B, C (GHz): 6.42776, 0.72357, 0.67643
Dipole moment mu (Debye): 2.9157
Isotropic polarizability alpha (Bohr^3): 70.32
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): -0.0585
HOMO-LUMO gap (Hartree): 0.2042
Electronic spatial extent r2 (Bohr^2): 1580.6667
Zero-point vibrational energy (Hartree): 0.102946
Internal energy at 0 K (Hartree): -382.538056
Internal energy at 298.15 K (Hartree): -382.528837
Enthalpy at 298.15 K (Hartree): -382.527893
Free energy at 298.15 K (Hartree): -382.574352
Heat capacity at 298.15 K (cal/mol K): 29.784
Atomization energy at 0 K (kcal/mol): -1459.980009652
Atomization energy at 298.15 K (kcal/mol): -1466.638507651
Atomization enthalpy at 298.15 K (kcal/mol): -1474.343063153
Atomization free energy at 298.15 K (kcal/mol): -1369.114196416