Molecule SMILES: Cc1cc(oc1)C(=O)C
Rotational constants A, B, C (GHz): 4.23269, 1.03117, 0.83775
Dipole moment mu (Debye): 3.3004
Isotropic polarizability alpha (Bohr^3): 80.56
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): -0.0471
HOMO-LUMO gap (Hartree): 0.1873
Electronic spatial extent r2 (Bohr^2): 1359.3532
Zero-point vibrational energy (Hartree): 0.134651
Internal energy at 0 K (Hartree): -421.889858
Internal energy at 298.15 K (Hartree): -421.880919
Enthalpy at 298.15 K (Hartree): -421.879974
Free energy at 298.15 K (Hartree): -421.924075
Heat capacity at 298.15 K (cal/mol K): 31.844
Atomization energy at 0 K (kcal/mol): -1776.5482600081
Atomization energy at 298.15 K (kcal/mol): -1786.0487462681
Atomization enthalpy at 298.15 K (kcal/mol): -1795.531034767
Atomization free energy at 298.15 K (kcal/mol): -1661.8797753841