Molecule SMILES: CN=C1N=CNN=N1
Rotational constants A, B, C (GHz): 5.1099, 1.73182, 1.3398
Dipole moment mu (Debye): 3.9262
Isotropic polarizability alpha (Bohr^3): 67.34
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.069
HOMO-LUMO gap (Hartree): 0.166
Electronic spatial extent r2 (Bohr^2): 871.3489
Zero-point vibrational energy (Hartree): 0.096362
Internal energy at 0 K (Hartree): -390.921413
Internal energy at 298.15 K (Hartree): -390.914497
Enthalpy at 298.15 K (Hartree): -390.913553
Free energy at 298.15 K (Hartree): -390.952837
Heat capacity at 298.15 K (cal/mol K): 24.815
Atomization energy at 0 K (kcal/mol): -1230.185586343
Atomization energy at 298.15 K (kcal/mol): -1237.398802298
Atomization enthalpy at 298.15 K (kcal/mol): -1244.510361795
Atomization free energy at 298.15 K (kcal/mol): -1141.919542894