Molecule SMILES: CC1C(CC2CN12)C#N
Rotational constants A, B, C (GHz): 2.84642, 1.39794, 1.04155
Dipole moment mu (Debye): 3.6734
Isotropic polarizability alpha (Bohr^3): 79.36
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2799
Electronic spatial extent r2 (Bohr^2): 1156.8799
Zero-point vibrational energy (Hartree): 0.161149
Internal energy at 0 K (Hartree): -382.075997
Internal energy at 298.15 K (Hartree): -382.067861
Enthalpy at 298.15 K (Hartree): -382.066917
Free energy at 298.15 K (Hartree): -382.108566
Heat capacity at 298.15 K (cal/mol K): 31.461
Atomization energy at 0 K (kcal/mol): -1868.810280769
Atomization energy at 298.15 K (kcal/mol): -1880.5917622441
Atomization enthalpy at 298.15 K (kcal/mol): -1891.260670262
Atomization free energy at 298.15 K (kcal/mol): -1739.6325330471