Molecule SMILES: OC1C=CCCC1C#C
Rotational constants A, B, C (GHz): 2.7821, 1.3535, 1.02495
Dipole moment mu (Debye): 2.2476
Isotropic polarizability alpha (Bohr^3): 82.77
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2594
Electronic spatial extent r2 (Bohr^2): 1187.1329
Zero-point vibrational energy (Hartree): 0.159298
Internal energy at 0 K (Hartree): -385.868712
Internal energy at 298.15 K (Hartree): -385.85994
Enthalpy at 298.15 K (Hartree): -385.858996
Free energy at 298.15 K (Hartree): -385.901896
Heat capacity at 298.15 K (cal/mol K): 33.893
Atomization energy at 0 K (kcal/mol): -1899.6121875431
Atomization energy at 298.15 K (kcal/mol): -1910.9952008031
Atomization enthalpy at 298.15 K (kcal/mol): -1921.664108821
Atomization free energy at 298.15 K (kcal/mol): -1771.180548022