Molecule SMILES: N=C1C=NC(=O)ON=N1
Rotational constants A, B, C (GHz): 2.91439, 1.64955, 1.26944
Dipole moment mu (Debye): 3.4989
Isotropic polarizability alpha (Bohr^3): 62.59
HOMO energy (Hartree): -0.2952
LUMO energy (Hartree): -0.1231
HOMO-LUMO gap (Hartree): 0.1721
Electronic spatial extent r2 (Bohr^2): 927.1251
Zero-point vibrational energy (Hartree): 0.063778
Internal energy at 0 K (Hartree): -484.799632
Internal energy at 298.15 K (Hartree): -484.792284
Enthalpy at 298.15 K (Hartree): -484.791339
Free energy at 298.15 K (Hartree): -484.832196
Heat capacity at 298.15 K (cal/mol K): 26.044
Atomization energy at 0 K (kcal/mol): -1125.856567512
Atomization energy at 298.15 K (kcal/mol): -1131.021594091
Atomization enthalpy at 298.15 K (kcal/mol): -1136.94590656
Atomization free energy at 298.15 K (kcal/mol): -1049.031268151