Molecule SMILES: C1NC1C1=NC=NO1
Rotational constants A, B, C (GHz): 6.45657, 1.49904, 1.33252
Dipole moment mu (Debye): 3.1352
Isotropic polarizability alpha (Bohr^3): 60.35
HOMO energy (Hartree): -0.2695
LUMO energy (Hartree): -0.0285
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 883.9266
Zero-point vibrational energy (Hartree): 0.097744
Internal energy at 0 K (Hartree): -394.749374
Internal energy at 298.15 K (Hartree): -394.743079
Enthalpy at 298.15 K (Hartree): -394.742135
Free energy at 298.15 K (Hartree): -394.780528
Heat capacity at 298.15 K (cal/mol K): 22.578
Atomization energy at 0 K (kcal/mol): -1283.104675331
Atomization energy at 298.15 K (kcal/mol): -1290.708201884
Atomization enthalpy at 298.15 K (kcal/mol): -1297.819761381
Atomization free energy at 298.15 K (kcal/mol): -1195.029394618