Molecule SMILES: OC1(CC1C#C)C1CC1
Rotational constants A, B, C (GHz): 3.55952, 1.04494, 0.98129
Dipole moment mu (Debye): 1.0168
Isotropic polarizability alpha (Bohr^3): 83.76
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0364
HOMO-LUMO gap (Hartree): 0.2744
Electronic spatial extent r2 (Bohr^2): 1282.6968
Zero-point vibrational energy (Hartree): 0.156743
Internal energy at 0 K (Hartree): -385.827405
Internal energy at 298.15 K (Hartree): -385.818103
Enthalpy at 298.15 K (Hartree): -385.817159
Free energy at 298.15 K (Hartree): -385.861391
Heat capacity at 298.15 K (cal/mol K): 35.566
Atomization energy at 0 K (kcal/mol): -1873.69167328
Atomization energy at 298.15 K (kcal/mol): -1884.7421067701
Atomization enthalpy at 298.15 K (kcal/mol): -1895.411014788
Atomization free energy at 298.15 K (kcal/mol): -1745.7632959771