Molecule SMILES: NC1=C(O)C=NNC1=N
Rotational constants A, B, C (GHz): 2.36001, 1.905, 1.05478
Dipole moment mu (Debye): 2.0629
Isotropic polarizability alpha (Bohr^3): 76.19
HOMO energy (Hartree): -0.182
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.1591
Electronic spatial extent r2 (Bohr^2): 1053.2173
Zero-point vibrational energy (Hartree): 0.114786
Internal energy at 0 K (Hartree): -450.143577
Internal energy at 298.15 K (Hartree): -450.135543
Enthalpy at 298.15 K (Hartree): -450.134599
Free energy at 298.15 K (Hartree): -450.175666
Heat capacity at 298.15 K (cal/mol K): 31.208
Atomization energy at 0 K (kcal/mol): -1477.675763452
Atomization energy at 298.15 K (kcal/mol): -1485.965157342
Atomization enthalpy at 298.15 K (kcal/mol): -1494.26208134
Atomization free energy at 298.15 K (kcal/mol): -1374.066497444