Molecule SMILES: Cc1ccc(o1)C(=O)C
Rotational constants A, B, C (GHz): 3.70414, 1.12587, 0.87276
Dipole moment mu (Debye): 3.837
Isotropic polarizability alpha (Bohr^3): 81.43
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): -0.0452
HOMO-LUMO gap (Hartree): 0.1836
Electronic spatial extent r2 (Bohr^2): 1304.4666
Zero-point vibrational energy (Hartree): 0.134531
Internal energy at 0 K (Hartree): -421.894651
Internal energy at 298.15 K (Hartree): -421.885714
Enthalpy at 298.15 K (Hartree): -421.88477
Free energy at 298.15 K (Hartree): -421.928897
Heat capacity at 298.15 K (cal/mol K): 31.818
Atomization energy at 0 K (kcal/mol): -1779.5559106451
Atomization energy at 298.15 K (kcal/mol): -1789.057651923
Atomization enthalpy at 298.15 K (kcal/mol): -1798.540567931
Atomization free energy at 298.15 K (kcal/mol): -1664.9056237821