Molecule SMILES: Cc1c(onn1)C(=O)N
Rotational constants A, B, C (GHz): 2.72855, 1.56159, 0.99934
Dipole moment mu (Debye): 2.3022
Isotropic polarizability alpha (Bohr^3): 66.59
HOMO energy (Hartree): -0.275
LUMO energy (Hartree): -0.0687
HOMO-LUMO gap (Hartree): 0.2063
Electronic spatial extent r2 (Bohr^2): 1098.3426
Zero-point vibrational energy (Hartree): 0.099943
Internal energy at 0 K (Hartree): -470.026177
Internal energy at 298.15 K (Hartree): -470.017676
Enthalpy at 298.15 K (Hartree): -470.016732
Free energy at 298.15 K (Hartree): -470.059828
Heat capacity at 298.15 K (cal/mol K): 30.038
Atomization energy at 0 K (kcal/mol): -1416.2771453471
Atomization energy at 298.15 K (kcal/mol): -1423.38493979
Atomization enthalpy at 298.15 K (kcal/mol): -1431.088867783
Atomization free energy at 298.15 K (kcal/mol): -1320.38561253