Molecule SMILES: O=CC1CCCC1C#C
Rotational constants A, B, C (GHz): 2.10596, 1.43542, 1.04099
Dipole moment mu (Debye): 2.9213
Isotropic polarizability alpha (Bohr^3): 80.96
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1207.0652
Zero-point vibrational energy (Hartree): 0.158737
Internal energy at 0 K (Hartree): -385.88061
Internal energy at 298.15 K (Hartree): -385.871557
Enthalpy at 298.15 K (Hartree): -385.870613
Free energy at 298.15 K (Hartree): -385.915247
Heat capacity at 298.15 K (cal/mol K): 33.158
Atomization energy at 0 K (kcal/mol): -1907.078289625
Atomization energy at 298.15 K (kcal/mol): -1918.2849728561
Atomization enthalpy at 298.15 K (kcal/mol): -1928.953880874
Atomization free energy at 298.15 K (kcal/mol): -1779.5584206811