Molecule SMILES: OC1(CCC=CC1)C#C
Rotational constants A, B, C (GHz): 2.25096, 1.47515, 1.36515
Dipole moment mu (Debye): 1.0755
Isotropic polarizability alpha (Bohr^3): 81.42
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2674
Electronic spatial extent r2 (Bohr^2): 1082.7971
Zero-point vibrational energy (Hartree): 0.158703
Internal energy at 0 K (Hartree): -385.870942
Internal energy at 298.15 K (Hartree): -385.862215
Enthalpy at 298.15 K (Hartree): -385.861271
Free energy at 298.15 K (Hartree): -385.903744
Heat capacity at 298.15 K (cal/mol K): 34.342
Atomization energy at 0 K (kcal/mol): -1901.0115326131
Atomization energy at 298.15 K (kcal/mol): -1912.422783778
Atomization enthalpy at 298.15 K (kcal/mol): -1923.091691796
Atomization free energy at 298.15 K (kcal/mol): -1772.340184654