Molecule SMILES: CN1C2CCC12C#N
Rotational constants A, B, C (GHz): 3.45763, 1.79012, 1.4618
Dipole moment mu (Debye): 4.8978
Isotropic polarizability alpha (Bohr^3): 70.71
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 896.0075
Zero-point vibrational energy (Hartree): 0.131096
Internal energy at 0 K (Hartree): -342.750929
Internal energy at 298.15 K (Hartree): -342.743565
Enthalpy at 298.15 K (Hartree): -342.742621
Free energy at 298.15 K (Hartree): -342.782357
Heat capacity at 298.15 K (cal/mol K): 27.699
Atomization energy at 0 K (kcal/mol): -1569.017856019
Atomization energy at 298.15 K (kcal/mol): -1578.617488701
Atomization enthalpy at 298.15 K (kcal/mol): -1587.508036213
Atomization free energy at 298.15 K (kcal/mol): -1461.622200705