Molecule SMILES: NC12CN=C3NC1C23N
Rotational constants A, B, C (GHz): 2.56214, 1.73652, 1.1051
Dipole moment mu (Debye): 3.177
Isotropic polarizability alpha (Bohr^3): 78.16
HOMO energy (Hartree): -0.1969
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.202
Electronic spatial extent r2 (Bohr^2): 1065.645
Zero-point vibrational energy (Hartree): 0.137363
Internal energy at 0 K (Hartree): -414.130995
Internal energy at 298.15 K (Hartree): -414.122692
Enthalpy at 298.15 K (Hartree): -414.121748
Free energy at 298.15 K (Hartree): -414.163389
Heat capacity at 298.15 K (cal/mol K): 32.387
Atomization energy at 0 K (kcal/mol): -1606.113678063
Atomization energy at 298.15 K (kcal/mol): -1616.012005029
Atomization enthalpy at 298.15 K (kcal/mol): -1625.494921037
Atomization free energy at 298.15 K (kcal/mol): -1489.5808642