Molecule SMILES: CC1C2CC1C(=C2)C#C
Rotational constants A, B, C (GHz): 3.82074, 1.11599, 1.03352
Dipole moment mu (Debye): 1
Isotropic polarizability alpha (Bohr^3): 91.97
HOMO energy (Hartree): -0.2133
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.1923
Electronic spatial extent r2 (Bohr^2): 1232.0099
Zero-point vibrational energy (Hartree): 0.159405
Internal energy at 0 K (Hartree): -348.69792
Internal energy at 298.15 K (Hartree): -348.689862
Enthalpy at 298.15 K (Hartree): -348.688918
Free energy at 298.15 K (Hartree): -348.73015
Heat capacity at 298.15 K (cal/mol K): 32.433
Atomization energy at 0 K (kcal/mol): -1929.1145231781
Atomization energy at 298.15 K (kcal/mol): -1940.9462053731
Atomization enthalpy at 298.15 K (kcal/mol): -1951.615113391
Atomization free energy at 298.15 K (kcal/mol): -1800.340263743