Molecule SMILES: C#CC#CCC#CC=O
Rotational constants A, B, C (GHz): 5.69668, 0.48366, 0.44703
Dipole moment mu (Debye): 3.0384
Isotropic polarizability alpha (Bohr^3): 91.2
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): -0.0678
HOMO-LUMO gap (Hartree): 0.1909
Electronic spatial extent r2 (Bohr^2): 2236.1246
Zero-point vibrational energy (Hartree): 0.085412
Internal energy at 0 K (Hartree): -382.206101
Internal energy at 298.15 K (Hartree): -382.196485
Enthalpy at 298.15 K (Hartree): -382.19554
Free energy at 298.15 K (Hartree): -382.242565
Heat capacity at 298.15 K (cal/mol K): 32.146
Atomization energy at 0 K (kcal/mol): -1484.845681286
Atomization energy at 298.15 K (kcal/mol): -1490.3677604861
Atomization enthalpy at 298.15 K (kcal/mol): -1497.478064965
Atomization free energy at 298.15 K (kcal/mol): -1398.5851566011