Molecule SMILES: CC1=NNC(O)=NC1=N
Rotational constants A, B, C (GHz): 3.24265, 1.44047, 1.0035
Dipole moment mu (Debye): 3.1881
Isotropic polarizability alpha (Bohr^3): 72.79
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): -0.0338
HOMO-LUMO gap (Hartree): 0.1933
Electronic spatial extent r2 (Bohr^2): 1114.976
Zero-point vibrational energy (Hartree): 0.114375
Internal energy at 0 K (Hartree): -450.160261
Internal energy at 298.15 K (Hartree): -450.152353
Enthalpy at 298.15 K (Hartree): -450.151409
Free energy at 298.15 K (Hartree): -450.192735
Heat capacity at 298.15 K (cal/mol K): 29.826
Atomization energy at 0 K (kcal/mol): -1488.145123608
Atomization energy at 298.15 K (kcal/mol): -1496.513583632
Atomization enthalpy at 298.15 K (kcal/mol): -1504.81050763
Atomization free energy at 298.15 K (kcal/mol): -1384.777448565