Molecule SMILES: CN1N=NC(N)=CC1=O
Rotational constants A, B, C (GHz): 3.36523, 1.42811, 1.00931
Dipole moment mu (Debye): 2.7148
Isotropic polarizability alpha (Bohr^3): 74.12
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): -0.0583
HOMO-LUMO gap (Hartree): 0.1759
Electronic spatial extent r2 (Bohr^2): 1112.145
Zero-point vibrational energy (Hartree): 0.113458
Internal energy at 0 K (Hartree): -450.144785
Internal energy at 298.15 K (Hartree): -450.13669
Enthalpy at 298.15 K (Hartree): -450.135746
Free energy at 298.15 K (Hartree): -450.177277
Heat capacity at 298.15 K (cal/mol K): 30.239
Atomization energy at 0 K (kcal/mol): -1478.433794324
Atomization energy at 298.15 K (kcal/mol): -1486.684910165
Atomization enthalpy at 298.15 K (kcal/mol): -1494.981834163
Atomization free energy at 298.15 K (kcal/mol): -1375.077414443