Molecule SMILES: N=C1NC=NCC1C#N
Rotational constants A, B, C (GHz): 2.05364, 1.87165, 1.29522
Dipole moment mu (Debye): 4.7402
Isotropic polarizability alpha (Bohr^3): 72.66
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): -0.0344
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 999.5301
Zero-point vibrational energy (Hartree): 0.115455
Internal energy at 0 K (Hartree): -413.02146
Internal energy at 298.15 K (Hartree): -413.013782
Enthalpy at 298.15 K (Hartree): -413.012838
Free energy at 298.15 K (Hartree): -413.053937
Heat capacity at 298.15 K (cal/mol K): 28.453
Atomization energy at 0 K (kcal/mol): -1537.722099662
Atomization energy at 298.15 K (kcal/mol): -1546.235514265
Atomization enthalpy at 298.15 K (kcal/mol): -1554.532438263
Atomization free energy at 298.15 K (kcal/mol): -1434.612330818