Molecule SMILES: CNC1=CC(=O)ON=N1
Rotational constants A, B, C (GHz): 4.1151, 1.15257, 0.90578
Dipole moment mu (Debye): 6.7074
Isotropic polarizability alpha (Bohr^3): 71.9
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0875
HOMO-LUMO gap (Hartree): 0.1549
Electronic spatial extent r2 (Bohr^2): 1207.7649
Zero-point vibrational energy (Hartree): 0.099794
Internal energy at 0 K (Hartree): -469.985435
Internal energy at 298.15 K (Hartree): -469.977049
Enthalpy at 298.15 K (Hartree): -469.976105
Free energy at 298.15 K (Hartree): -470.01952
Heat capacity at 298.15 K (cal/mol K): 29.37
Atomization energy at 0 K (kcal/mol): -1390.711173669
Atomization energy at 298.15 K (kcal/mol): -1397.8911316471
Atomization enthalpy at 298.15 K (kcal/mol): -1405.5950596401
Atomization free energy at 298.15 K (kcal/mol): -1295.091979758