Molecule SMILES: Cc1c[nH]cc1C(=O)N
Rotational constants A, B, C (GHz): 2.62463, 1.50687, 0.9731
Dipole moment mu (Debye): 4.9479
Isotropic polarizability alpha (Bohr^3): 77.18
HOMO energy (Hartree): -0.2144
LUMO energy (Hartree): 0.0004
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 1170.3309
Zero-point vibrational energy (Hartree): 0.13752
Internal energy at 0 K (Hartree): -418.088525
Internal energy at 298.15 K (Hartree): -418.079869
Enthalpy at 298.15 K (Hartree): -418.078925
Free energy at 298.15 K (Hartree): -418.121929
Heat capacity at 298.15 K (cal/mol K): 32.553
Atomization energy at 0 K (kcal/mol): -1740.3384806721
Atomization energy at 298.15 K (kcal/mol): -1750.01592447
Atomization enthalpy at 298.15 K (kcal/mol): -1759.498840478
Atomization free energy at 298.15 K (kcal/mol): -1624.7996410651