Molecule SMILES: NC1C2(N)CNC12C#N
Rotational constants A, B, C (GHz): 2.17133, 1.4487, 1.31159
Dipole moment mu (Debye): 4.2603
Isotropic polarizability alpha (Bohr^3): 76.23
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 1079.8059
Zero-point vibrational energy (Hartree): 0.137667
Internal energy at 0 K (Hartree): -414.138388
Internal energy at 298.15 K (Hartree): -414.12972
Enthalpy at 298.15 K (Hartree): -414.128776
Free energy at 298.15 K (Hartree): -414.171295
Heat capacity at 298.15 K (cal/mol K): 33.057
Atomization energy at 0 K (kcal/mol): -1610.7528521
Atomization energy at 298.15 K (kcal/mol): -1620.422138281
Atomization enthalpy at 298.15 K (kcal/mol): -1629.905054289
Atomization free energy at 298.15 K (kcal/mol): -1494.541950354