Molecule SMILES: CNC1CCC=C1C#N
Rotational constants A, B, C (GHz): 1.89521, 1.56535, 0.89331
Dipole moment mu (Debye): 5.2064
Isotropic polarizability alpha (Bohr^3): 84.73
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): -0.0387
HOMO-LUMO gap (Hartree): 0.1899
Electronic spatial extent r2 (Bohr^2): 1303.0879
Zero-point vibrational energy (Hartree): 0.160554
Internal energy at 0 K (Hartree): -382.092276
Internal energy at 298.15 K (Hartree): -382.083295
Enthalpy at 298.15 K (Hartree): -382.08235
Free energy at 298.15 K (Hartree): -382.126477
Heat capacity at 298.15 K (cal/mol K): 32.808
Atomization energy at 0 K (kcal/mol): -1879.0254997801
Atomization energy at 298.15 K (kcal/mol): -1890.2767361501
Atomization enthalpy at 298.15 K (kcal/mol): -1900.945016659
Atomization free energy at 298.15 K (kcal/mol): -1750.8718467461