Molecule SMILES: CC(=O)n1ccc(c1)O
Rotational constants A, B, C (GHz): 4.18826, 1.07854, 0.86229
Dipole moment mu (Debye): 3.9741
Isotropic polarizability alpha (Bohr^3): 75.23
HOMO energy (Hartree): -0.2058
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.1779
Electronic spatial extent r2 (Bohr^2): 1277.5326
Zero-point vibrational energy (Hartree): 0.123909
Internal energy at 0 K (Hartree): -437.946083
Internal energy at 298.15 K (Hartree): -437.937598
Enthalpy at 298.15 K (Hartree): -437.936654
Free energy at 298.15 K (Hartree): -437.9793
Heat capacity at 298.15 K (cal/mol K): 31.484
Atomization energy at 0 K (kcal/mol): -1663.225782189
Atomization energy at 298.15 K (kcal/mol): -1672.121977282
Atomization enthalpy at 298.15 K (kcal/mol): -1681.011897285
Atomization free energy at 298.15 K (kcal/mol): -1554.307162532