Molecule SMILES: CCCCC#CCC=O
Rotational constants A, B, C (GHz): 5.4215, 0.41264, 0.40183
Dipole moment mu (Debye): 2.8596
Isotropic polarizability alpha (Bohr^3): 90.46
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 2723.0866
Zero-point vibrational energy (Hartree): 0.179097
Internal energy at 0 K (Hartree): -387.083726
Internal energy at 298.15 K (Hartree): -387.072497
Enthalpy at 298.15 K (Hartree): -387.071553
Free energy at 298.15 K (Hartree): -387.123653
Heat capacity at 298.15 K (cal/mol K): 37.765
Atomization energy at 0 K (kcal/mol): -2034.1927877551
Atomization energy at 298.15 K (kcal/mol): -2045.8111168901
Atomization enthalpy at 298.15 K (kcal/mol): -2057.666016918
Atomization free energy at 298.15 K (kcal/mol): -1896.6214796491