Molecule SMILES: OC1C=CC2C(C#C)C12
Rotational constants A, B, C (GHz): 2.22598, 1.81884, 1.46024
Dipole moment mu (Debye): 1.7974
Isotropic polarizability alpha (Bohr^3): 78.11
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): -0.0003
HOMO-LUMO gap (Hartree): 0.2332
Electronic spatial extent r2 (Bohr^2): 973.7689
Zero-point vibrational energy (Hartree): 0.136076
Internal energy at 0 K (Hartree): -384.645299
Internal energy at 298.15 K (Hartree): -384.637487
Enthalpy at 298.15 K (Hartree): -384.636542
Free energy at 298.15 K (Hartree): -384.677247
Heat capacity at 298.15 K (cal/mol K): 31.205
Atomization energy at 0 K (kcal/mol): -1759.7611392401
Atomization energy at 298.15 K (kcal/mol): -1769.9694556521
Atomization enthalpy at 298.15 K (kcal/mol): -1779.451744151
Atomization free energy at 298.15 K (kcal/mol): -1643.924860367