Molecule SMILES: CC(=O)c1c(cc[nH]1)O
Rotational constants A, B, C (GHz): 2.72264, 1.57129, 1.00255
Dipole moment mu (Debye): 4.8072
Isotropic polarizability alpha (Bohr^3): 76.93
HOMO energy (Hartree): -0.2094
LUMO energy (Hartree): -0.0356
HOMO-LUMO gap (Hartree): 0.1737
Electronic spatial extent r2 (Bohr^2): 1126.7553
Zero-point vibrational energy (Hartree): 0.124669
Internal energy at 0 K (Hartree): -437.958187
Internal energy at 298.15 K (Hartree): -437.949858
Enthalpy at 298.15 K (Hartree): -437.948914
Free energy at 298.15 K (Hartree): -437.99146
Heat capacity at 298.15 K (cal/mol K): 30.8
Atomization energy at 0 K (kcal/mol): -1670.8211511251
Atomization energy at 298.15 K (kcal/mol): -1679.8152376221
Atomization enthalpy at 298.15 K (kcal/mol): -1688.705157625
Atomization free energy at 298.15 K (kcal/mol): -1561.937671972