Molecule SMILES: CN1N=CC(=N)N=C1C
Rotational constants A, B, C (GHz): 3.10084, 1.46753, 1.0087
Dipole moment mu (Debye): 5.1673
Isotropic polarizability alpha (Bohr^3): 82.72
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): -0.0399
HOMO-LUMO gap (Hartree): 0.1788
Electronic spatial extent r2 (Bohr^2): 1153.5788
Zero-point vibrational energy (Hartree): 0.136892
Internal energy at 0 K (Hartree): -414.198993
Internal energy at 298.15 K (Hartree): -414.19047
Enthalpy at 298.15 K (Hartree): -414.189526
Free energy at 298.15 K (Hartree): -414.232655
Heat capacity at 298.15 K (cal/mol K): 30.999
Atomization energy at 0 K (kcal/mol): -1648.783035045
Atomization energy at 298.15 K (kcal/mol): -1658.543310031
Atomization enthalpy at 298.15 K (kcal/mol): -1668.026226039
Atomization free energy at 298.15 K (kcal/mol): -1533.045902594