Molecule SMILES: N=C1C=CC(=O)ON=N1
Rotational constants A, B, C (GHz): 3.41933, 1.44694, 1.10905
Dipole moment mu (Debye): 3.5421
Isotropic polarizability alpha (Bohr^3): 69.12
HOMO energy (Hartree): -0.2831
LUMO energy (Hartree): -0.118
HOMO-LUMO gap (Hartree): 0.1651
Electronic spatial extent r2 (Bohr^2): 1008.71
Zero-point vibrational energy (Hartree): 0.075767
Internal energy at 0 K (Hartree): -468.755685
Internal energy at 298.15 K (Hartree): -468.748178
Enthalpy at 298.15 K (Hartree): -468.747234
Free energy at 298.15 K (Hartree): -468.788275
Heat capacity at 298.15 K (cal/mol K): 27.062
Atomization energy at 0 K (kcal/mol): -1246.8836008331
Atomization energy at 298.15 K (kcal/mol): -1252.838033734
Atomization enthalpy at 298.15 K (kcal/mol): -1259.3559697171
Atomization free energy at 298.15 K (kcal/mol): -1163.697242739