Molecule SMILES: NC(C#N)C1=NNC=C1
Rotational constants A, B, C (GHz): 3.2886, 1.12836, 1.03972
Dipole moment mu (Debye): 4.5201
Isotropic polarizability alpha (Bohr^3): 71.23
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): -0.0016
HOMO-LUMO gap (Hartree): 0.258
Electronic spatial extent r2 (Bohr^2): 1170.2483
Zero-point vibrational energy (Hartree): 0.115569
Internal energy at 0 K (Hartree): -413.010207
Internal energy at 298.15 K (Hartree): -413.002116
Enthalpy at 298.15 K (Hartree): -413.001172
Free energy at 298.15 K (Hartree): -413.044135
Heat capacity at 298.15 K (cal/mol K): 29.27
Atomization energy at 0 K (kcal/mol): -1530.660740885
Atomization energy at 298.15 K (kcal/mol): -1538.914994271
Atomization enthalpy at 298.15 K (kcal/mol): -1547.211918269
Atomization free energy at 298.15 K (kcal/mol): -1428.4614876