Molecule SMILES: c1c(con1)C(=N)N
Rotational constants A, B, C (GHz): 5.11128, 1.55617, 1.20289
Dipole moment mu (Debye): 4.7247
Isotropic polarizability alpha (Bohr^3): 62.03
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0296
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 920.7738
Zero-point vibrational energy (Hartree): 0.097449
Internal energy at 0 K (Hartree): -394.778933
Internal energy at 298.15 K (Hartree): -394.772177
Enthalpy at 298.15 K (Hartree): -394.771233
Free energy at 298.15 K (Hartree): -394.810224
Heat capacity at 298.15 K (cal/mol K): 25.081
Atomization energy at 0 K (kcal/mol): -1301.653213862
Atomization energy at 298.15 K (kcal/mol): -1308.967458766
Atomization enthalpy at 298.15 K (kcal/mol): -1316.079018263
Atomization free energy at 298.15 K (kcal/mol): -1213.663901882