Molecule SMILES: C#CC1OCC=C1C#C
Rotational constants A, B, C (GHz): 2.08911, 1.67075, 1.02042
Dipole moment mu (Debye): 1.4799
Isotropic polarizability alpha (Bohr^3): 82.12
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 1141.0457
Zero-point vibrational energy (Hartree): 0.110301
Internal energy at 0 K (Hartree): -383.419665
Internal energy at 298.15 K (Hartree): -383.411143
Enthalpy at 298.15 K (Hartree): -383.410199
Free energy at 298.15 K (Hartree): -383.453188
Heat capacity at 298.15 K (cal/mol K): 31.481
Atomization energy at 0 K (kcal/mol): -1618.5163934481
Atomization energy at 298.15 K (kcal/mol): -1626.502072982
Atomization enthalpy at 298.15 K (kcal/mol): -1634.79899698
Atomization free energy at 298.15 K (kcal/mol): -1517.039403022