Molecule SMILES: ON=C1CCCC1C#C
Rotational constants A, B, C (GHz): 2.29289, 1.36579, 1.01298
Dipole moment mu (Debye): 0.9895
Isotropic polarizability alpha (Bohr^3): 80.81
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0017
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 1213.6511
Zero-point vibrational energy (Hartree): 0.146913
Internal energy at 0 K (Hartree): -401.890588
Internal energy at 298.15 K (Hartree): -401.881776
Enthalpy at 298.15 K (Hartree): -401.880832
Free energy at 298.15 K (Hartree): -401.924256
Heat capacity at 298.15 K (cal/mol K): 33.43
Atomization energy at 0 K (kcal/mol): -1764.735403083
Atomization energy at 298.15 K (kcal/mol): -1775.2041357301
Atomization enthalpy at 298.15 K (kcal/mol): -1785.280047743
Atomization free energy at 298.15 K (kcal/mol): -1642.9848518851