Molecule SMILES: Cn1c(=O)ccc(n1)O
Rotational constants A, B, C (GHz): 3.18495, 1.44881, 1.00202
Dipole moment mu (Debye): 2.8053
Isotropic polarizability alpha (Bohr^3): 72.3
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): -0.0587
HOMO-LUMO gap (Hartree): 0.1601
Electronic spatial extent r2 (Bohr^2): 1108.6773
Zero-point vibrational energy (Hartree): 0.113541
Internal energy at 0 K (Hartree): -453.991695
Internal energy at 298.15 K (Hartree): -453.983793
Enthalpy at 298.15 K (Hartree): -453.982849
Free energy at 298.15 K (Hartree): -454.024444
Heat capacity at 298.15 K (cal/mol K): 29.332
Atomization energy at 0 K (kcal/mol): -1543.243551353
Atomization energy at 298.15 K (kcal/mol): -1551.61640394
Atomization enthalpy at 298.15 K (kcal/mol): -1559.913327938
Atomization free energy at 298.15 K (kcal/mol): -1440.408631451