Molecule SMILES: NC1=CNC(=N)O1
Rotational constants A, B, C (GHz): 6.75419, 2.28607, 1.71468
Dipole moment mu (Debye): 4.0951
Isotropic polarizability alpha (Bohr^3): 53.96
HOMO energy (Hartree): -0.176
LUMO energy (Hartree): 0.0503
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 679.0822
Zero-point vibrational energy (Hartree): 0.091449
Internal energy at 0 K (Hartree): -356.710498
Internal energy at 298.15 K (Hartree): -356.704045
Enthalpy at 298.15 K (Hartree): -356.703101
Free energy at 298.15 K (Hartree): -356.740474
Heat capacity at 298.15 K (cal/mol K): 24.017
Atomization energy at 0 K (kcal/mol): -1162.557686395
Atomization energy at 298.15 K (kcal/mol): -1169.172886273
Atomization enthalpy at 298.15 K (kcal/mol): -1175.692077274
Atomization free energy at 298.15 K (kcal/mol): -1082.870318485