Molecule SMILES: CN=C1NC=NC=N1
Rotational constants A, B, C (GHz): 5.49586, 1.63144, 1.26784
Dipole moment mu (Debye): 2.3294
Isotropic polarizability alpha (Bohr^3): 69.31
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): -0.0567
HOMO-LUMO gap (Hartree): 0.1679
Electronic spatial extent r2 (Bohr^2): 913.7717
Zero-point vibrational energy (Hartree): 0.109981
Internal energy at 0 K (Hartree): -374.938744
Internal energy at 298.15 K (Hartree): -374.931784
Enthalpy at 298.15 K (Hartree): -374.93084
Free energy at 298.15 K (Hartree): -374.970319
Heat capacity at 298.15 K (cal/mol K): 24.824
Atomization energy at 0 K (kcal/mol): -1389.665116166
Atomization energy at 298.15 K (kcal/mol): -1397.739901978
Atomization enthalpy at 298.15 K (kcal/mol): -1405.44445748
Atomization free energy at 298.15 K (kcal/mol): -1295.116452609