Molecule SMILES: Cc1cc(=O)cc(o1)N
Rotational constants A, B, C (GHz): 2.00622, 1.79058, 0.95244
Dipole moment mu (Debye): 5.6914
Isotropic polarizability alpha (Bohr^3): 76.78
HOMO energy (Hartree): -0.2174
LUMO energy (Hartree): -0.0159
HOMO-LUMO gap (Hartree): 0.2015
Electronic spatial extent r2 (Bohr^2): 1182.3952
Zero-point vibrational energy (Hartree): 0.124708
Internal energy at 0 K (Hartree): -437.94939
Internal energy at 298.15 K (Hartree): -437.94112
Enthalpy at 298.15 K (Hartree): -437.940176
Free energy at 298.15 K (Hartree): -437.982024
Heat capacity at 298.15 K (cal/mol K): 31.412
Atomization energy at 0 K (kcal/mol): -1665.3009544521
Atomization energy at 298.15 K (kcal/mol): -1674.3320639801
Atomization enthalpy at 298.15 K (kcal/mol): -1683.2219839831
Atomization free energy at 298.15 K (kcal/mol): -1556.0164970481