Molecule SMILES: N#CC1CC2CC12C#N
Rotational constants A, B, C (GHz): 2.47343, 1.41619, 1.10683
Dipole moment mu (Debye): 4.8845
Isotropic polarizability alpha (Bohr^3): 75.06
HOMO energy (Hartree): -0.2943
LUMO energy (Hartree): -0.0086
HOMO-LUMO gap (Hartree): 0.2856
Electronic spatial extent r2 (Bohr^2): 1098.1473
Zero-point vibrational energy (Hartree): 0.113792
Internal energy at 0 K (Hartree): -379.671883
Internal energy at 298.15 K (Hartree): -379.664146
Enthalpy at 298.15 K (Hartree): -379.663201
Free energy at 298.15 K (Hartree): -379.704445
Heat capacity at 298.15 K (cal/mol K): 28.716
Atomization energy at 0 K (kcal/mol): -1615.910348571
Atomization energy at 298.15 K (kcal/mol): -1624.3879951611
Atomization enthalpy at 298.15 K (kcal/mol): -1632.68429165
Atomization free energy at 298.15 K (kcal/mol): -1513.4701318301