Molecule SMILES: Cn1ccc(=O)nc1O
Rotational constants A, B, C (GHz): 3.28625, 1.43801, 1.00661
Dipole moment mu (Debye): 6.7082
Isotropic polarizability alpha (Bohr^3): 71.33
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): -0.0196
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 1106.7898
Zero-point vibrational energy (Hartree): 0.114278
Internal energy at 0 K (Hartree): -454.015579
Internal energy at 298.15 K (Hartree): -454.007696
Enthalpy at 298.15 K (Hartree): -454.006752
Free energy at 298.15 K (Hartree): -454.048474
Heat capacity at 298.15 K (cal/mol K): 28.927
Atomization energy at 0 K (kcal/mol): -1558.230976309
Atomization energy at 298.15 K (kcal/mol): -1566.615751567
Atomization enthalpy at 298.15 K (kcal/mol): -1574.912675565
Atomization free energy at 298.15 K (kcal/mol): -1455.487672721