Molecule SMILES: c1(c(onn1)N)C(=N)N
Rotational constants A, B, C (GHz): 2.79666, 1.59232, 1.01522
Dipole moment mu (Debye): 3.2594
Isotropic polarizability alpha (Bohr^3): 69.58
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.2007
Electronic spatial extent r2 (Bohr^2): 1075.2544
Zero-point vibrational energy (Hartree): 0.100785
Internal energy at 0 K (Hartree): -466.190624
Internal energy at 298.15 K (Hartree): -466.182078
Enthalpy at 298.15 K (Hartree): -466.181133
Free energy at 298.15 K (Hartree): -466.223714
Heat capacity at 298.15 K (cal/mol K): 31.378
Atomization energy at 0 K (kcal/mol): -1358.594008031
Atomization energy at 298.15 K (kcal/mol): -1365.67293706
Atomization enthalpy at 298.15 K (kcal/mol): -1373.376237544
Atomization free energy at 298.15 K (kcal/mol): -1261.990252499