Molecule SMILES: CN=C1NC=NOC1=N
Rotational constants A, B, C (GHz): 3.17609, 1.4838, 1.01764
Dipole moment mu (Debye): 2.4177
Isotropic polarizability alpha (Bohr^3): 74.98
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0473
HOMO-LUMO gap (Hartree): 0.1878
Electronic spatial extent r2 (Bohr^2): 1104.3179
Zero-point vibrational energy (Hartree): 0.112829
Internal energy at 0 K (Hartree): -450.099516
Internal energy at 298.15 K (Hartree): -450.091269
Enthalpy at 298.15 K (Hartree): -450.090325
Free energy at 298.15 K (Hartree): -450.133193
Heat capacity at 298.15 K (cal/mol K): 29.732
Atomization energy at 0 K (kcal/mol): -1450.027089403
Atomization energy at 298.15 K (kcal/mol): -1458.182823876
Atomization enthalpy at 298.15 K (kcal/mol): -1466.479747874
Atomization free energy at 298.15 K (kcal/mol): -1347.414307687