Molecule SMILES: NC1=NC(=N)C=NC=C1
Rotational constants A, B, C (GHz): 2.46263, 1.76985, 1.12194
Dipole moment mu (Debye): 4.6322
Isotropic polarizability alpha (Bohr^3): 80.1
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): -0.066
HOMO-LUMO gap (Hartree): 0.1686
Electronic spatial extent r2 (Bohr^2): 1045.7867
Zero-point vibrational energy (Hartree): 0.115134
Internal energy at 0 K (Hartree): -413.011226
Internal energy at 298.15 K (Hartree): -413.003664
Enthalpy at 298.15 K (Hartree): -413.00272
Free energy at 298.15 K (Hartree): -413.043233
Heat capacity at 298.15 K (cal/mol K): 29.111
Atomization energy at 0 K (kcal/mol): -1531.300172556
Atomization energy at 298.15 K (kcal/mol): -1539.886378203
Atomization enthalpy at 298.15 K (kcal/mol): -1548.183302201
Atomization free energy at 298.15 K (kcal/mol): -1427.895474482