Molecule SMILES: c1c(nno1)CC(=O)N
Rotational constants A, B, C (GHz): 4.85816, 0.97099, 0.82733
Dipole moment mu (Debye): 5.1163
Isotropic polarizability alpha (Bohr^3): 63.22
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): -0.0326
HOMO-LUMO gap (Hartree): 0.2307
Electronic spatial extent r2 (Bohr^2): 1286.144
Zero-point vibrational energy (Hartree): 0.100419
Internal energy at 0 K (Hartree): -470.016881
Internal energy at 298.15 K (Hartree): -470.008597
Enthalpy at 298.15 K (Hartree): -470.007653
Free energy at 298.15 K (Hartree): -470.051393
Heat capacity at 298.15 K (cal/mol K): 28.977
Atomization energy at 0 K (kcal/mol): -1410.4438216831
Atomization energy at 298.15 K (kcal/mol): -1417.6877855791
Atomization enthalpy at 298.15 K (kcal/mol): -1425.391713572
Atomization free energy at 298.15 K (kcal/mol): -1315.0925741151