Molecule SMILES: CC12CC(C1)(C2)C#C
Rotational constants A, B, C (GHz): 5.99331, 1.29239, 1.29233
Dipole moment mu (Debye): 0.9144
Isotropic polarizability alpha (Bohr^3): 80.59
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0486
HOMO-LUMO gap (Hartree): 0.3032
Electronic spatial extent r2 (Bohr^2): 1017.9936
Zero-point vibrational energy (Hartree): 0.153213
Internal energy at 0 K (Hartree): -310.597351
Internal energy at 298.15 K (Hartree): -310.589724
Enthalpy at 298.15 K (Hartree): -310.588779
Free energy at 298.15 K (Hartree): -310.6287
Heat capacity at 298.15 K (cal/mol K): 30.314
Atomization energy at 0 K (kcal/mol): -1769.854621505
Atomization energy at 298.15 K (kcal/mol): -1781.067579826
Atomization enthalpy at 298.15 K (kcal/mol): -1791.143491839
Atomization free energy at 298.15 K (kcal/mol): -1649.654645046