Molecule SMILES: Cc1ccoc(=O)c1
Rotational constants A, B, C (GHz): 3.91479, 1.8477, 1.26506
Dipole moment mu (Debye): 4.8961
Isotropic polarizability alpha (Bohr^3): 67.78
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): -0.0516
HOMO-LUMO gap (Hartree): 0.1824
Electronic spatial extent r2 (Bohr^2): 910.1514
Zero-point vibrational energy (Hartree): 0.107749
Internal energy at 0 K (Hartree): -382.60904
Internal energy at 298.15 K (Hartree): -382.602157
Enthalpy at 298.15 K (Hartree): -382.601213
Free energy at 298.15 K (Hartree): -382.64018
Heat capacity at 298.15 K (cal/mol K): 25.646
Atomization energy at 0 K (kcal/mol): -1504.5231085081
Atomization energy at 298.15 K (kcal/mol): -1512.647467531
Atomization enthalpy at 298.15 K (kcal/mol): -1520.352023033
Atomization free energy at 298.15 K (kcal/mol): -1410.421858868