Molecule SMILES: C1OC1C1=NC=NO1
Rotational constants A, B, C (GHz): 6.58095, 1.51489, 1.34091
Dipole moment mu (Debye): 2.2238
Isotropic polarizability alpha (Bohr^3): 56.48
HOMO energy (Hartree): -0.2865
LUMO energy (Hartree): -0.0419
HOMO-LUMO gap (Hartree): 0.2446
Electronic spatial extent r2 (Bohr^2): 860.9316
Zero-point vibrational energy (Hartree): 0.084869
Internal energy at 0 K (Hartree): -414.628264
Internal energy at 298.15 K (Hartree): -414.622069
Enthalpy at 298.15 K (Hartree): -414.621125
Free energy at 298.15 K (Hartree): -414.659358
Heat capacity at 298.15 K (cal/mol K): 21.802
Atomization energy at 0 K (kcal/mol): -1219.3779988361
Atomization energy at 298.15 K (kcal/mol): -1226.1557235451
Atomization enthalpy at 298.15 K (kcal/mol): -1232.674287037
Atomization free energy at 298.15 K (kcal/mol): -1138.0026317161