Molecule SMILES: CC12CC(C1)C2(C)C#C
Rotational constants A, B, C (GHz): 2.29313, 1.48897, 1.41876
Dipole moment mu (Debye): 0.6165
Isotropic polarizability alpha (Bohr^3): 89.41
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0494
HOMO-LUMO gap (Hartree): 0.2982
Electronic spatial extent r2 (Bohr^2): 1101.5913
Zero-point vibrational energy (Hartree): 0.18087
Internal energy at 0 K (Hartree): -349.879649
Internal energy at 298.15 K (Hartree): -349.870504
Enthalpy at 298.15 K (Hartree): -349.86956
Free energy at 298.15 K (Hartree): -349.91272
Heat capacity at 298.15 K (cal/mol K): 36.173
Atomization energy at 0 K (kcal/mol): -2042.808486325
Atomization energy at 298.15 K (kcal/mol): -2055.7351717251
Atomization enthalpy at 298.15 K (kcal/mol): -2067.590071753
Atomization free energy at 298.15 K (kcal/mol): -1901.191000187