Molecule SMILES: CNC1=NOC(=N)O1
Rotational constants A, B, C (GHz): 7.0288, 1.36519, 1.15282
Dipole moment mu (Debye): 3.9567
Isotropic polarizability alpha (Bohr^3): 58.18
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 980.4227
Zero-point vibrational energy (Hartree): 0.095657
Internal energy at 0 K (Hartree): -431.904606
Internal energy at 298.15 K (Hartree): -431.897242
Enthalpy at 298.15 K (Hartree): -431.896297
Free energy at 298.15 K (Hartree): -431.936487
Heat capacity at 298.15 K (cal/mol K): 26.024
Atomization energy at 0 K (kcal/mol): -1243.838299656
Atomization energy at 298.15 K (kcal/mol): -1250.770391579
Atomization enthalpy at 298.15 K (kcal/mol): -1257.881323567
Atomization free energy at 298.15 K (kcal/mol): -1155.963194314