Molecule SMILES: CC1=CC2(CC1C2)C#C
Rotational constants A, B, C (GHz): 3.86887, 1.17441, 1.05112
Dipole moment mu (Debye): 1.0783
Isotropic polarizability alpha (Bohr^3): 88.75
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2367
Electronic spatial extent r2 (Bohr^2): 1204.1008
Zero-point vibrational energy (Hartree): 0.158848
Internal energy at 0 K (Hartree): -348.69787
Internal energy at 298.15 K (Hartree): -348.689666
Enthalpy at 298.15 K (Hartree): -348.688722
Free energy at 298.15 K (Hartree): -348.730185
Heat capacity at 298.15 K (cal/mol K): 32.879
Atomization energy at 0 K (kcal/mol): -1929.0831477281
Atomization energy at 298.15 K (kcal/mol): -1940.8232136091
Atomization enthalpy at 298.15 K (kcal/mol): -1951.492121627
Atomization free energy at 298.15 K (kcal/mol): -1800.3622265581