Molecule SMILES: NC(C#N)C1=CNC=N1
Rotational constants A, B, C (GHz): 3.3129, 1.1204, 1.04354
Dipole moment mu (Debye): 5.6096
Isotropic polarizability alpha (Bohr^3): 71.45
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.2536
Electronic spatial extent r2 (Bohr^2): 1169.2452
Zero-point vibrational energy (Hartree): 0.115625
Internal energy at 0 K (Hartree): -413.028768
Internal energy at 298.15 K (Hartree): -413.020733
Enthalpy at 298.15 K (Hartree): -413.019789
Free energy at 298.15 K (Hartree): -413.0621
Heat capacity at 298.15 K (cal/mol K): 29.28
Atomization energy at 0 K (kcal/mol): -1542.307935434
Atomization energy at 298.15 K (kcal/mol): -1550.597329324
Atomization enthalpy at 298.15 K (kcal/mol): -1558.894253322
Atomization free energy at 298.15 K (kcal/mol): -1439.734686785