Molecule SMILES: CN=C(c1conn1)N
Rotational constants A, B, C (GHz): 4.54245, 1.04161, 0.85235
Dipole moment mu (Debye): 2.6259
Isotropic polarizability alpha (Bohr^3): 71.9
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0476
HOMO-LUMO gap (Hartree): 0.189
Electronic spatial extent r2 (Bohr^2): 1286.2826
Zero-point vibrational energy (Hartree): 0.112165
Internal energy at 0 K (Hartree): -450.109243
Internal energy at 298.15 K (Hartree): -450.100816
Enthalpy at 298.15 K (Hartree): -450.099872
Free energy at 298.15 K (Hartree): -450.1426
Heat capacity at 298.15 K (cal/mol K): 30.375
Atomization energy at 0 K (kcal/mol): -1456.130869446
Atomization energy at 298.15 K (kcal/mol): -1464.173652299
Atomization enthalpy at 298.15 K (kcal/mol): -1472.470576297
Atomization free energy at 298.15 K (kcal/mol): -1353.31728485