Molecule SMILES: c1c(c(no1)N)C(=O)N
Rotational constants A, B, C (GHz): 2.85155, 1.5093, 0.99335
Dipole moment mu (Debye): 3.3777
Isotropic polarizability alpha (Bohr^3): 65.6
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): -0.0349
HOMO-LUMO gap (Hartree): 0.1959
Electronic spatial extent r2 (Bohr^2): 1093.8563
Zero-point vibrational energy (Hartree): 0.102306
Internal energy at 0 K (Hartree): -470.037923
Internal energy at 298.15 K (Hartree): -470.030002
Enthalpy at 298.15 K (Hartree): -470.029058
Free energy at 298.15 K (Hartree): -470.070454
Heat capacity at 298.15 K (cal/mol K): 29.934
Atomization energy at 0 K (kcal/mol): -1423.647866061
Atomization energy at 298.15 K (kcal/mol): -1431.119615724
Atomization enthalpy at 298.15 K (kcal/mol): -1438.823543717
Atomization free energy at 298.15 K (kcal/mol): -1327.053523164