Molecule SMILES: CNC(CC#N)C1CN1
Rotational constants A, B, C (GHz): 2.40621, 1.05855, 0.81929
Dipole moment mu (Debye): 4.0576
Isotropic polarizability alpha (Bohr^3): 79.58
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0381
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 1428.2508
Zero-point vibrational energy (Hartree): 0.171208
Internal energy at 0 K (Hartree): -399.297314
Internal energy at 298.15 K (Hartree): -399.287408
Enthalpy at 298.15 K (Hartree): -399.286463
Free energy at 298.15 K (Hartree): -399.333203
Heat capacity at 298.15 K (cal/mol K): 35.207
Atomization energy at 0 K (kcal/mol): -1858.741898864
Atomization energy at 298.15 K (kcal/mol): -1870.3006146441
Atomization enthalpy at 298.15 K (kcal/mol): -1881.561891158
Atomization free energy at 298.15 K (kcal/mol): -1724.6538932171