Molecule SMILES: NC1=NOC(=N)O1
Rotational constants A, B, C (GHz): 7.44018, 2.35769, 1.79311
Dipole moment mu (Debye): 3.5288
Isotropic polarizability alpha (Bohr^3): 46.16
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 633.2476
Zero-point vibrational energy (Hartree): 0.067612
Internal energy at 0 K (Hartree): -392.620909
Internal energy at 298.15 K (Hartree): -392.61517
Enthalpy at 298.15 K (Hartree): -392.614225
Free energy at 298.15 K (Hartree): -392.650293
Heat capacity at 298.15 K (cal/mol K): 21.115
Atomization energy at 0 K (kcal/mol): -970.006549745
Atomization energy at 298.15 K (kcal/mol): -975.292058052
Atomization enthalpy at 298.15 K (kcal/mol): -980.624629534
Atomization free energy at 298.15 K (kcal/mol): -903.062634607