Molecule SMILES: NC1CC2CNC12C#N
Rotational constants A, B, C (GHz): 2.18052, 1.65057, 1.2658
Dipole moment mu (Debye): 2.8467
Isotropic polarizability alpha (Bohr^3): 77.27
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.244
Electronic spatial extent r2 (Bohr^2): 1065.189
Zero-point vibrational energy (Hartree): 0.15002
Internal energy at 0 K (Hartree): -398.099779
Internal energy at 298.15 K (Hartree): -398.091674
Enthalpy at 298.15 K (Hartree): -398.09073
Free energy at 298.15 K (Hartree): -398.132356
Heat capacity at 298.15 K (cal/mol K): 31.383
Atomization energy at 0 K (kcal/mol): -1735.129528463
Atomization energy at 298.15 K (kcal/mol): -1746.0412824641
Atomization enthalpy at 298.15 K (kcal/mol): -1756.117194477
Atomization free energy at 298.15 K (kcal/mol): -1612.33417478