Molecule SMILES: CC(O)CCC#CC=O
Rotational constants A, B, C (GHz): 6.25259, 0.46373, 0.44538
Dipole moment mu (Debye): 5.3817
Isotropic polarizability alpha (Bohr^3): 85.56
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): -0.0538
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 2376.1591
Zero-point vibrational energy (Hartree): 0.155585
Internal energy at 0 K (Hartree): -423.009658
Internal energy at 298.15 K (Hartree): -422.998771
Enthalpy at 298.15 K (Hartree): -422.997827
Free energy at 298.15 K (Hartree): -423.047985
Heat capacity at 298.15 K (cal/mol K): 36.871
Atomization energy at 0 K (kcal/mol): -1851.3812182941
Atomization energy at 298.15 K (kcal/mol): -1861.4364225101
Atomization enthalpy at 298.15 K (kcal/mol): -1872.105330528
Atomization free energy at 298.15 K (kcal/mol): -1725.920833888