Molecule SMILES: C(C=O)c1c(non1)N
Rotational constants A, B, C (GHz): 3.05249, 1.37774, 1.03069
Dipole moment mu (Debye): 4.0409
Isotropic polarizability alpha (Bohr^3): 64.17
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0537
HOMO-LUMO gap (Hartree): 0.1907
Electronic spatial extent r2 (Bohr^2): 1091.7886
Zero-point vibrational energy (Hartree): 0.100551
Internal energy at 0 K (Hartree): -469.976815
Internal energy at 298.15 K (Hartree): -469.968938
Enthalpy at 298.15 K (Hartree): -469.967994
Free energy at 298.15 K (Hartree): -470.009703
Heat capacity at 298.15 K (cal/mol K): 28.518
Atomization energy at 0 K (kcal/mol): -1385.302046089
Atomization energy at 298.15 K (kcal/mol): -1392.801406148
Atomization enthalpy at 298.15 K (kcal/mol): -1400.505334141
Atomization free energy at 298.15 K (kcal/mol): -1288.931723905