Molecule SMILES: C(C=O)c1c(onn1)N
Rotational constants A, B, C (GHz): 3.12219, 1.37275, 1.02431
Dipole moment mu (Debye): 3.056
Isotropic polarizability alpha (Bohr^3): 66.73
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): -0.0507
HOMO-LUMO gap (Hartree): 0.1764
Electronic spatial extent r2 (Bohr^2): 1088.0259
Zero-point vibrational energy (Hartree): 0.099671
Internal energy at 0 K (Hartree): -469.997301
Internal energy at 298.15 K (Hartree): -469.989065
Enthalpy at 298.15 K (Hartree): -469.988121
Free energy at 298.15 K (Hartree): -470.030489
Heat capacity at 298.15 K (cal/mol K): 29.544
Atomization energy at 0 K (kcal/mol): -1398.157195463
Atomization energy at 298.15 K (kcal/mol): -1405.431279791
Atomization enthalpy at 298.15 K (kcal/mol): -1413.135207784
Atomization free energy at 298.15 K (kcal/mol): -1301.975125979