Molecule SMILES: C#CCC(=O)CCC=O
Rotational constants A, B, C (GHz): 2.71627, 0.77496, 0.62425
Dipole moment mu (Debye): 3.0113
Isotropic polarizability alpha (Bohr^3): 76.08
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.0309
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1701.6408
Zero-point vibrational energy (Hartree): 0.130993
Internal energy at 0 K (Hartree): -421.819155
Internal energy at 298.15 K (Hartree): -421.808965
Enthalpy at 298.15 K (Hartree): -421.808021
Free energy at 298.15 K (Hartree): -421.856507
Heat capacity at 298.15 K (cal/mol K): 34.674
Atomization energy at 0 K (kcal/mol): -1732.1814911811
Atomization energy at 298.15 K (kcal/mol): -1740.8969636821
Atomization enthalpy at 298.15 K (kcal/mol): -1750.37987969
Atomization free energy at 298.15 K (kcal/mol): -1619.480247272