Molecule SMILES: CCC(O)CCC#C
Rotational constants A, B, C (GHz): 6.35011, 0.77666, 0.72552
Dipole moment mu (Debye): 1.4375
Isotropic polarizability alpha (Bohr^3): 77.93
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0598
HOMO-LUMO gap (Hartree): 0.3135
Electronic spatial extent r2 (Bohr^2): 1574.8525
Zero-point vibrational energy (Hartree): 0.174133
Internal energy at 0 K (Hartree): -348.978776
Internal energy at 298.15 K (Hartree): -348.968793
Enthalpy at 298.15 K (Hartree): -348.967849
Free energy at 298.15 K (Hartree): -349.013744
Heat capacity at 298.15 K (cal/mol K): 35.974
Atomization energy at 0 K (kcal/mol): -1872.183769153
Atomization energy at 298.15 K (kcal/mol): -1883.694794249
Atomization enthalpy at 298.15 K (kcal/mol): -1894.957325781
Atomization free energy at 298.15 K (kcal/mol): -1740.627762321