Molecule SMILES: c1c(onn1)C(=O)N
Rotational constants A, B, C (GHz): 5.40626, 1.62746, 1.2509
Dipole moment mu (Debye): 2.8216
Isotropic polarizability alpha (Bohr^3): 54.55
HOMO energy (Hartree): -0.2819
LUMO energy (Hartree): -0.0754
HOMO-LUMO gap (Hartree): 0.2065
Electronic spatial extent r2 (Bohr^2): 860.0396
Zero-point vibrational energy (Hartree): 0.072198
Internal energy at 0 K (Hartree): -430.726572
Internal energy at 298.15 K (Hartree): -430.719736
Enthalpy at 298.15 K (Hartree): -430.718792
Free energy at 298.15 K (Hartree): -430.758
Heat capacity at 298.15 K (cal/mol K): 24.135
Atomization energy at 0 K (kcal/mol): -1132.462982264
Atomization energy at 298.15 K (kcal/mol): -1137.949293451
Atomization enthalpy at 298.15 K (kcal/mol): -1143.874860938
Atomization free energy at 298.15 K (kcal/mol): -1057.674577117