Molecule SMILES: CC12CC3(CN1C23)C#C
Rotational constants A, B, C (GHz): 4.15472, 1.22366, 1.10774
Dipole moment mu (Debye): 1.2241
Isotropic polarizability alpha (Bohr^3): 83.67
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.2644
Electronic spatial extent r2 (Bohr^2): 1139.0476
Zero-point vibrational energy (Hartree): 0.146768
Internal energy at 0 K (Hartree): -364.71985
Internal energy at 298.15 K (Hartree): -364.711827
Enthalpy at 298.15 K (Hartree): -364.710883
Free energy at 298.15 K (Hartree): -364.75193
Heat capacity at 298.15 K (cal/mol K): 31.916
Atomization energy at 0 K (kcal/mol): -1794.2716242041
Atomization energy at 298.15 K (kcal/mol): -1805.2360889611
Atomization enthalpy at 298.15 K (kcal/mol): -1815.312000974
Atomization free energy at 298.15 K (kcal/mol): -1671.7806123861