Molecule SMILES: CCCC(O)C(=O)C#C
Rotational constants A, B, C (GHz): 2.37024, 0.9545, 0.72688
Dipole moment mu (Debye): 3.0304
Isotropic polarizability alpha (Bohr^3): 80.25
HOMO energy (Hartree): -0.2705
LUMO energy (Hartree): -0.072
HOMO-LUMO gap (Hartree): 0.1985
Electronic spatial extent r2 (Bohr^2): 1572.4202
Zero-point vibrational energy (Hartree): 0.155501
Internal energy at 0 K (Hartree): -423.010767
Internal energy at 298.15 K (Hartree): -423.000342
Enthalpy at 298.15 K (Hartree): -422.999398
Free energy at 298.15 K (Hartree): -423.046953
Heat capacity at 298.15 K (cal/mol K): 37.043
Atomization energy at 0 K (kcal/mol): -1852.0771257751
Atomization energy at 298.15 K (kcal/mol): -1862.422239149
Atomization enthalpy at 298.15 K (kcal/mol): -1873.091147167
Atomization free energy at 298.15 K (kcal/mol): -1725.2732446