Molecule SMILES: C(=N)Nc1nnon1
Rotational constants A, B, C (GHz): 6.38673, 1.47909, 1.20096
Dipole moment mu (Debye): 4.7118
Isotropic polarizability alpha (Bohr^3): 55.99
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): -0.0667
HOMO-LUMO gap (Hartree): 0.1944
Electronic spatial extent r2 (Bohr^2): 898.2312
Zero-point vibrational energy (Hartree): 0.072809
Internal energy at 0 K (Hartree): -426.837224
Internal energy at 298.15 K (Hartree): -426.830677
Enthalpy at 298.15 K (Hartree): -426.829732
Free energy at 298.15 K (Hartree): -426.868581
Heat capacity at 298.15 K (cal/mol K): 22.859
Atomization energy at 0 K (kcal/mol): -1041.022998293
Atomization energy at 298.15 K (kcal/mol): -1046.690032072
Atomization enthalpy at 298.15 K (kcal/mol): -1052.61497205
Atomization free energy at 298.15 K (kcal/mol): -965.829849841