Molecule SMILES: N=C1NC=NO1
Rotational constants A, B, C (GHz): 9.50387, 3.97742, 2.80395
Dipole moment mu (Debye): 3.3378
Isotropic polarizability alpha (Bohr^3): 41.36
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): -0.0026
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 427.0036
Zero-point vibrational energy (Hartree): 0.063044
Internal energy at 0 K (Hartree): -317.396153
Internal energy at 298.15 K (Hartree): -317.391436
Enthalpy at 298.15 K (Hartree): -317.390492
Free energy at 298.15 K (Hartree): -317.424066
Heat capacity at 298.15 K (cal/mol K): 16.918
Atomization energy at 0 K (kcal/mol): -869.494040652
Atomization energy at 298.15 K (kcal/mol): -874.532310413
Atomization enthalpy at 298.15 K (kcal/mol): -879.273140908
Atomization free energy at 298.15 K (kcal/mol): -811.010201852