Molecule SMILES: Cn1ccc(cc1=O)O
Rotational constants A, B, C (GHz): 3.32523, 1.35112, 0.96649
Dipole moment mu (Debye): 2.843
Isotropic polarizability alpha (Bohr^3): 76.02
HOMO energy (Hartree): -0.2103
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.1885
Electronic spatial extent r2 (Bohr^2): 1158.589
Zero-point vibrational energy (Hartree): 0.125672
Internal energy at 0 K (Hartree): -437.962854
Internal energy at 298.15 K (Hartree): -437.954876
Enthalpy at 298.15 K (Hartree): -437.953932
Free energy at 298.15 K (Hartree): -437.995433
Heat capacity at 298.15 K (cal/mol K): 30.218
Atomization energy at 0 K (kcal/mol): -1673.749735628
Atomization energy at 298.15 K (kcal/mol): -1682.9640777841
Atomization enthalpy at 298.15 K (kcal/mol): -1691.853997787
Atomization free energy at 298.15 K (kcal/mol): -1564.430765229