Molecule SMILES: C1c2c(nn[nH]2)N=C1N
Rotational constants A, B, C (GHz): 5.23101, 1.28895, 1.04152
Dipole moment mu (Debye): 7.4727
Isotropic polarizability alpha (Bohr^3): 70.54
HOMO energy (Hartree): -0.2043
LUMO energy (Hartree): -0.0113
HOMO-LUMO gap (Hartree): 0.193
Electronic spatial extent r2 (Bohr^2): 1058.344
Zero-point vibrational energy (Hartree): 0.104547
Internal energy at 0 K (Hartree): -429.047332
Internal energy at 298.15 K (Hartree): -429.040521
Enthalpy at 298.15 K (Hartree): -429.039576
Free energy at 298.15 K (Hartree): -429.078316
Heat capacity at 298.15 K (cal/mol K): 26.695
Atomization energy at 0 K (kcal/mol): -1405.352841166
Atomization energy at 298.15 K (kcal/mol): -1413.521125819
Atomization enthalpy at 298.15 K (kcal/mol): -1421.224426303
Atomization free energy at 298.15 K (kcal/mol): -1307.683575352