Molecule SMILES: CC12CC3(OC1C23)C#C
Rotational constants A, B, C (GHz): 4.30081, 1.2299, 1.12177
Dipole moment mu (Debye): 2.0181
Isotropic polarizability alpha (Bohr^3): 79.74
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 1117.6667
Zero-point vibrational energy (Hartree): 0.13402
Internal energy at 0 K (Hartree): -384.590334
Internal energy at 298.15 K (Hartree): -384.582414
Enthalpy at 298.15 K (Hartree): -384.58147
Free energy at 298.15 K (Hartree): -384.622331
Heat capacity at 298.15 K (cal/mol K): 31.41
Atomization energy at 0 K (kcal/mol): -1725.270107055
Atomization energy at 298.15 K (kcal/mol): -1735.4106524951
Atomization enthalpy at 298.15 K (kcal/mol): -1744.893568503
Atomization free energy at 298.15 K (kcal/mol): -1609.464576123