Molecule SMILES: Cc1cc(=O)oc(n1)N
Rotational constants A, B, C (GHz): 2.07544, 1.84273, 0.98215
Dipole moment mu (Debye): 4.0075
Isotropic polarizability alpha (Bohr^3): 73.53
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): -0.0359
HOMO-LUMO gap (Hartree): 0.1918
Electronic spatial extent r2 (Bohr^2): 1140.5933
Zero-point vibrational energy (Hartree): 0.112712
Internal energy at 0 K (Hartree): -454.034866
Internal energy at 298.15 K (Hartree): -454.026551
Enthalpy at 298.15 K (Hartree): -454.025607
Free energy at 298.15 K (Hartree): -454.06772
Heat capacity at 298.15 K (cal/mol K): 30.711
Atomization energy at 0 K (kcal/mol): -1570.3337423921
Atomization energy at 298.15 K (kcal/mol): -1578.447433762
Atomization enthalpy at 298.15 K (kcal/mol): -1586.74435776
Atomization free energy at 298.15 K (kcal/mol): -1467.564710935