Molecule SMILES: CC1CCC2C(C#N)N12
Rotational constants A, B, C (GHz): 2.0896, 1.76739, 1.43377
Dipole moment mu (Debye): 3.1559
Isotropic polarizability alpha (Bohr^3): 78.86
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.2623
Electronic spatial extent r2 (Bohr^2): 1028.3177
Zero-point vibrational energy (Hartree): 0.161173
Internal energy at 0 K (Hartree): -382.074464
Internal energy at 298.15 K (Hartree): -382.066362
Enthalpy at 298.15 K (Hartree): -382.065418
Free energy at 298.15 K (Hartree): -382.106863
Heat capacity at 298.15 K (cal/mol K): 31.361
Atomization energy at 0 K (kcal/mol): -1867.848309472
Atomization energy at 298.15 K (kcal/mol): -1879.6511262531
Atomization enthalpy at 298.15 K (kcal/mol): -1890.320034271
Atomization free energy at 298.15 K (kcal/mol): -1738.56388522