Molecule SMILES: CNC(C#N)C1CC1
Rotational constants A, B, C (GHz): 2.86217, 1.53731, 1.07476
Dipole moment mu (Debye): 3.1596
Isotropic polarizability alpha (Bohr^3): 72.72
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 1118.7264
Zero-point vibrational energy (Hartree): 0.153876
Internal energy at 0 K (Hartree): -343.971568
Internal energy at 298.15 K (Hartree): -343.96279
Enthalpy at 298.15 K (Hartree): -343.961846
Free energy at 298.15 K (Hartree): -344.005309
Heat capacity at 298.15 K (cal/mol K): 31.324
Atomization energy at 0 K (kcal/mol): -1707.128194356
Atomization energy at 298.15 K (kcal/mol): -1717.6176348
Atomization enthalpy at 298.15 K (kcal/mol): -1727.694174322
Atomization free energy at 298.15 K (kcal/mol): -1587.813005587