Molecule SMILES: CCCC(C)(C=O)C#C
Rotational constants A, B, C (GHz): 2.18056, 1.05879, 0.94091
Dipole moment mu (Debye): 2.1666
Isotropic polarizability alpha (Bohr^3): 85.88
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 1419.3292
Zero-point vibrational energy (Hartree): 0.17811
Internal energy at 0 K (Hartree): -387.073409
Internal energy at 298.15 K (Hartree): -387.062415
Enthalpy at 298.15 K (Hartree): -387.061471
Free energy at 298.15 K (Hartree): -387.109573
Heat capacity at 298.15 K (cal/mol K): 39.479
Atomization energy at 0 K (kcal/mol): -2027.7187774021
Atomization energy at 298.15 K (kcal/mol): -2039.4845711521
Atomization enthalpy at 298.15 K (kcal/mol): -2051.33947118
Atomization free energy at 298.15 K (kcal/mol): -1887.7861529291