Molecule SMILES: OC1CCC(=CC1)C#C
Rotational constants A, B, C (GHz): 4.57888, 0.93228, 0.80032
Dipole moment mu (Debye): 1.2028
Isotropic polarizability alpha (Bohr^3): 87.33
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 1404.2646
Zero-point vibrational energy (Hartree): 0.159148
Internal energy at 0 K (Hartree): -385.880313
Internal energy at 298.15 K (Hartree): -385.871508
Enthalpy at 298.15 K (Hartree): -385.870563
Free energy at 298.15 K (Hartree): -385.913522
Heat capacity at 298.15 K (cal/mol K): 34.09
Atomization energy at 0 K (kcal/mol): -1906.8919194521
Atomization energy at 298.15 K (kcal/mol): -1918.2542249151
Atomization enthalpy at 298.15 K (kcal/mol): -1928.922505424
Atomization free energy at 298.15 K (kcal/mol): -1778.475967656