Molecule SMILES: OC12CC1(C=CC2)C#C
Rotational constants A, B, C (GHz): 2.58704, 1.63369, 1.24034
Dipole moment mu (Debye): 1.2393
Isotropic polarizability alpha (Bohr^3): 80.65
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2314
Electronic spatial extent r2 (Bohr^2): 1039.732
Zero-point vibrational energy (Hartree): 0.134477
Internal energy at 0 K (Hartree): -384.65088
Internal energy at 298.15 K (Hartree): -384.642591
Enthalpy at 298.15 K (Hartree): -384.641647
Free energy at 298.15 K (Hartree): -384.683274
Heat capacity at 298.15 K (cal/mol K): 32.736
Atomization energy at 0 K (kcal/mol): -1763.263266969
Atomization energy at 298.15 K (kcal/mol): -1773.1722615881
Atomization enthalpy at 298.15 K (kcal/mol): -1782.655177596
Atomization free energy at 298.15 K (kcal/mol): -1647.7068571101