Molecule SMILES: c1c2c(no1)CN=CN2
Rotational constants A, B, C (GHz): 3.84663, 1.61077, 1.14421
Dipole moment mu (Debye): 4.2615
Isotropic polarizability alpha (Bohr^3): 69.21
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): -0.0151
HOMO-LUMO gap (Hartree): 0.203
Electronic spatial extent r2 (Bohr^2): 972.6279
Zero-point vibrational energy (Hartree): 0.104231
Internal energy at 0 K (Hartree): -432.866415
Internal energy at 298.15 K (Hartree): -432.859727
Enthalpy at 298.15 K (Hartree): -432.858783
Free energy at 298.15 K (Hartree): -432.897913
Heat capacity at 298.15 K (cal/mol K): 25.492
Atomization energy at 0 K (kcal/mol): -1452.700905252
Atomization energy at 298.15 K (kcal/mol): -1460.9470010211
Atomization enthalpy at 298.15 K (kcal/mol): -1468.650929014
Atomization free energy at 298.15 K (kcal/mol): -1355.71436923