Molecule SMILES: c1c(ncnn1)C(=N)N
Rotational constants A, B, C (GHz): 4.01654, 1.30094, 0.98321
Dipole moment mu (Debye): 4.7062
Isotropic polarizability alpha (Bohr^3): 72.75
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0849
HOMO-LUMO gap (Hartree): 0.1573
Electronic spatial extent r2 (Bohr^2): 1110.3736
Zero-point vibrational energy (Hartree): 0.103333
Internal energy at 0 K (Hartree): -429.065845
Internal energy at 298.15 K (Hartree): -429.058397
Enthalpy at 298.15 K (Hartree): -429.057453
Free energy at 298.15 K (Hartree): -429.09802
Heat capacity at 298.15 K (cal/mol K): 27.723
Atomization energy at 0 K (kcal/mol): -1416.969915283
Atomization energy at 298.15 K (kcal/mol): -1424.738476703
Atomization enthalpy at 298.15 K (kcal/mol): -1432.442404696
Atomization free energy at 298.15 K (kcal/mol): -1320.048012688