Molecule SMILES: C#CC12CC3C=CC1C23
Rotational constants A, B, C (GHz): 4.20206, 1.36428, 1.22015
Dipole moment mu (Debye): 0.7244
Isotropic polarizability alpha (Bohr^3): 85.23
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1034.8852
Zero-point vibrational energy (Hartree): 0.136852
Internal energy at 0 K (Hartree): -347.49415
Internal energy at 298.15 K (Hartree): -347.487115
Enthalpy at 298.15 K (Hartree): -347.486171
Free energy at 298.15 K (Hartree): -347.525216
Heat capacity at 298.15 K (cal/mol K): 29.269
Atomization energy at 0 K (kcal/mol): -1801.589634162
Atomization energy at 298.15 K (kcal/mol): -1812.2861525761
Atomization enthalpy at 298.15 K (kcal/mol): -1821.769068584
Atomization free energy at 298.15 K (kcal/mol): -1685.4559160231