Molecule SMILES: CC1CCC2(CN12)C#C
Rotational constants A, B, C (GHz): 3.63215, 1.17767, 1.0365
Dipole moment mu (Debye): 1.7477
Isotropic polarizability alpha (Bohr^3): 86.17
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0409
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 1224.418
Zero-point vibrational energy (Hartree): 0.170874
Internal energy at 0 K (Hartree): -365.97073
Internal energy at 298.15 K (Hartree): -365.962135
Enthalpy at 298.15 K (Hartree): -365.961191
Free energy at 298.15 K (Hartree): -366.003455
Heat capacity at 298.15 K (cal/mol K): 34.034
Atomization energy at 0 K (kcal/mol): -1951.3584622101
Atomization energy at 298.15 K (kcal/mol): -1963.7410973071
Atomization enthalpy at 298.15 K (kcal/mol): -1975.00300133
Atomization free energy at 298.15 K (kcal/mol): -1815.9012319251