Molecule SMILES: c1c(=O)nc(on1)N
Rotational constants A, B, C (GHz): 4.02546, 2.06119, 1.36332
Dipole moment mu (Debye): 4.5358
Isotropic polarizability alpha (Bohr^3): 56
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.0655
HOMO-LUMO gap (Hartree): 0.1865
Electronic spatial extent r2 (Bohr^2): 804.0496
Zero-point vibrational energy (Hartree): 0.07246
Internal energy at 0 K (Hartree): -430.726767
Internal energy at 298.15 K (Hartree): -430.719969
Enthalpy at 298.15 K (Hartree): -430.719025
Free energy at 298.15 K (Hartree): -430.758023
Heat capacity at 298.15 K (cal/mol K): 24.205
Atomization energy at 0 K (kcal/mol): -1132.585346519
Atomization energy at 298.15 K (kcal/mol): -1138.095503048
Atomization enthalpy at 298.15 K (kcal/mol): -1144.021070535
Atomization free energy at 298.15 K (kcal/mol): -1057.689009824