Molecule SMILES: Cc1cc(oc(=O)c1)N
Rotational constants A, B, C (GHz): 2.04779, 1.7534, 0.95065
Dipole moment mu (Debye): 5.4443
Isotropic polarizability alpha (Bohr^3): 79.07
HOMO energy (Hartree): -0.2029
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.1729
Electronic spatial extent r2 (Bohr^2): 1187.1981
Zero-point vibrational energy (Hartree): 0.12419
Internal energy at 0 K (Hartree): -437.965515
Internal energy at 298.15 K (Hartree): -437.957119
Enthalpy at 298.15 K (Hartree): -437.956175
Free energy at 298.15 K (Hartree): -437.998401
Heat capacity at 298.15 K (cal/mol K): 31.781
Atomization energy at 0 K (kcal/mol): -1675.4195370771
Atomization energy at 298.15 K (kcal/mol): -1684.371580471
Atomization enthalpy at 298.15 K (kcal/mol): -1693.261500474
Atomization free energy at 298.15 K (kcal/mol): -1566.293211941