Molecule SMILES: Cn1c(cccc1=O)O
Rotational constants A, B, C (GHz): 2.34822, 1.94095, 1.06977
Dipole moment mu (Debye): 4.9378
Isotropic polarizability alpha (Bohr^3): 76.04
HOMO energy (Hartree): -0.2024
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.1794
Electronic spatial extent r2 (Bohr^2): 1061.214
Zero-point vibrational energy (Hartree): 0.125567
Internal energy at 0 K (Hartree): -437.961477
Internal energy at 298.15 K (Hartree): -437.953529
Enthalpy at 298.15 K (Hartree): -437.952585
Free energy at 298.15 K (Hartree): -437.993897
Heat capacity at 298.15 K (cal/mol K): 30.266
Atomization energy at 0 K (kcal/mol): -1672.885655735
Atomization energy at 298.15 K (kcal/mol): -1682.118823161
Atomization enthalpy at 298.15 K (kcal/mol): -1691.008743164
Atomization free energy at 298.15 K (kcal/mol): -1563.466911405