Molecule SMILES: N=C1NC(C=O)=NO1
Rotational constants A, B, C (GHz): 7.49315, 1.33375, 1.13222
Dipole moment mu (Debye): 3.1569
Isotropic polarizability alpha (Bohr^3): 56.94
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0984
HOMO-LUMO gap (Hartree): 0.1475
Electronic spatial extent r2 (Bohr^2): 942.3165
Zero-point vibrational energy (Hartree): 0.071748
Internal energy at 0 K (Hartree): -430.706296
Internal energy at 298.15 K (Hartree): -430.699487
Enthalpy at 298.15 K (Hartree): -430.698543
Free energy at 298.15 K (Hartree): -430.737646
Heat capacity at 298.15 K (cal/mol K): 23.965
Atomization energy at 0 K (kcal/mol): -1119.73960978
Atomization energy at 298.15 K (kcal/mol): -1125.24286371
Atomization enthalpy at 298.15 K (kcal/mol): -1131.168431197
Atomization free energy at 298.15 K (kcal/mol): -1044.902258931