Molecule SMILES: CNc1c(onn1)C=O
Rotational constants A, B, C (GHz): 2.93354, 1.2724, 0.89388
Dipole moment mu (Debye): 5.6951
Isotropic polarizability alpha (Bohr^3): 72.54
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0852
HOMO-LUMO gap (Hartree): 0.1535
Electronic spatial extent r2 (Bohr^2): 1219.4299
Zero-point vibrational energy (Hartree): 0.099828
Internal energy at 0 K (Hartree): -469.979202
Internal energy at 298.15 K (Hartree): -469.970755
Enthalpy at 298.15 K (Hartree): -469.969811
Free energy at 298.15 K (Hartree): -470.012982
Heat capacity at 298.15 K (cal/mol K): 29.022
Atomization energy at 0 K (kcal/mol): -1386.799910072
Atomization energy at 298.15 K (kcal/mol): -1393.941590001
Atomization enthalpy at 298.15 K (kcal/mol): -1401.645517994
Atomization free energy at 298.15 K (kcal/mol): -1290.989325916