Molecule SMILES: CCCC#CCCC=O
Rotational constants A, B, C (GHz): 6.96709, 0.3972, 0.38863
Dipole moment mu (Debye): 2.8055
Isotropic polarizability alpha (Bohr^3): 90.95
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 2794.3858
Zero-point vibrational energy (Hartree): 0.17926
Internal energy at 0 K (Hartree): -387.083709
Internal energy at 298.15 K (Hartree): -387.072477
Enthalpy at 298.15 K (Hartree): -387.071532
Free energy at 298.15 K (Hartree): -387.123352
Heat capacity at 298.15 K (cal/mol K): 37.682
Atomization energy at 0 K (kcal/mol): -2034.1821201021
Atomization energy at 298.15 K (kcal/mol): -2045.7985667101
Atomization enthalpy at 298.15 K (kcal/mol): -2057.652839229
Atomization free energy at 298.15 K (kcal/mol): -1896.4325994401