Molecule SMILES: CC12CC1(C)C(C2)C#C
Rotational constants A, B, C (GHz): 2.83134, 1.25567, 1.06197
Dipole moment mu (Debye): 0.9961
Isotropic polarizability alpha (Bohr^3): 89.68
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.052
HOMO-LUMO gap (Hartree): 0.2953
Electronic spatial extent r2 (Bohr^2): 1240.0131
Zero-point vibrational energy (Hartree): 0.180373
Internal energy at 0 K (Hartree): -349.907498
Internal energy at 298.15 K (Hartree): -349.897925
Enthalpy at 298.15 K (Hartree): -349.896981
Free energy at 298.15 K (Hartree): -349.941257
Heat capacity at 298.15 K (cal/mol K): 36.844
Atomization energy at 0 K (kcal/mol): -2060.283984466
Atomization energy at 298.15 K (kcal/mol): -2072.9420960141
Atomization enthalpy at 298.15 K (kcal/mol): -2084.796996042
Atomization free energy at 298.15 K (kcal/mol): -1919.0982245201