Molecule SMILES: COCCC#CCC=O
Rotational constants A, B, C (GHz): 4.66124, 0.44934, 0.42187
Dipole moment mu (Debye): 1.8986
Isotropic polarizability alpha (Bohr^3): 83.41
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 2516.9332
Zero-point vibrational energy (Hartree): 0.155366
Internal energy at 0 K (Hartree): -422.996517
Internal energy at 298.15 K (Hartree): -422.985556
Enthalpy at 298.15 K (Hartree): -422.984612
Free energy at 298.15 K (Hartree): -423.035824
Heat capacity at 298.15 K (cal/mol K): 35.967
Atomization energy at 0 K (kcal/mol): -1843.1351225251
Atomization energy at 298.15 K (kcal/mol): -1853.1438910751
Atomization enthalpy at 298.15 K (kcal/mol): -1863.812799093
Atomization free energy at 298.15 K (kcal/mol): -1718.289696939