Molecule SMILES: c1(n[nH]nn1)C(=N)N
Rotational constants A, B, C (GHz): 5.28872, 1.68988, 1.28268
Dipole moment mu (Debye): 1.1237
Isotropic polarizability alpha (Bohr^3): 58.09
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0397
HOMO-LUMO gap (Hartree): 0.2046
Electronic spatial extent r2 (Bohr^2): 861.3532
Zero-point vibrational energy (Hartree): 0.086707
Internal energy at 0 K (Hartree): -407.009417
Internal energy at 298.15 K (Hartree): -407.002806
Enthalpy at 298.15 K (Hartree): -407.001862
Free energy at 298.15 K (Hartree): -407.040507
Heat capacity at 298.15 K (cal/mol K): 24.083
Atomization energy at 0 K (kcal/mol): -1136.804717035
Atomization energy at 298.15 K (kcal/mol): -1143.320142982
Atomization enthalpy at 298.15 K (kcal/mol): -1149.838706474
Atomization free energy at 298.15 K (kcal/mol): -1054.706459547