Molecule SMILES: Cc1cc(cc(=O)o1)N
Rotational constants A, B, C (GHz): 2.02291, 1.77109, 0.9503
Dipole moment mu (Debye): 6.1878
Isotropic polarizability alpha (Bohr^3): 78.13
HOMO energy (Hartree): -0.2123
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.1842
Electronic spatial extent r2 (Bohr^2): 1185.9553
Zero-point vibrational energy (Hartree): 0.124489
Internal energy at 0 K (Hartree): -437.965865
Internal energy at 298.15 K (Hartree): -437.957548
Enthalpy at 298.15 K (Hartree): -437.956604
Free energy at 298.15 K (Hartree): -437.998522
Heat capacity at 298.15 K (cal/mol K): 31.713
Atomization energy at 0 K (kcal/mol): -1675.6391652271
Atomization energy at 298.15 K (kcal/mol): -1684.640781832
Atomization enthalpy at 298.15 K (kcal/mol): -1693.5307018351
Atomization free energy at 298.15 K (kcal/mol): -1566.36914053