Molecule SMILES: N=C1ON=NO1
Rotational constants A, B, C (GHz): 10.15434, 4.1248, 2.93327
Dipole moment mu (Debye): 1.3883
Isotropic polarizability alpha (Bohr^3): 34.59
HOMO energy (Hartree): -0.2947
LUMO energy (Hartree): -0.0759
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 394.0664
Zero-point vibrational energy (Hartree): 0.037566
Internal energy at 0 K (Hartree): -353.269456
Internal energy at 298.15 K (Hartree): -353.265112
Enthalpy at 298.15 K (Hartree): -353.264168
Free energy at 298.15 K (Hartree): -353.297148
Heat capacity at 298.15 K (cal/mol K): 14.861
Atomization energy at 0 K (kcal/mol): -653.65730003
Atomization energy at 298.15 K (kcal/mol): -657.151897651
Atomization enthalpy at 298.15 K (kcal/mol): -660.706736136
Atomization free energy at 298.15 K (kcal/mol): -608.149719841