Molecule SMILES: CC(=O)c1ccoc1
Rotational constants A, B, C (GHz): 4.91172, 1.54114, 1.18169
Dipole moment mu (Debye): 2.4981
Isotropic polarizability alpha (Bohr^3): 64.69
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0404
HOMO-LUMO gap (Hartree): 0.2031
Electronic spatial extent r2 (Bohr^2): 954.1791
Zero-point vibrational energy (Hartree): 0.107207
Internal energy at 0 K (Hartree): -382.59123
Internal energy at 298.15 K (Hartree): -382.584027
Enthalpy at 298.15 K (Hartree): -382.583083
Free energy at 298.15 K (Hartree): -382.623209
Heat capacity at 298.15 K (cal/mol K): 25.84
Atomization energy at 0 K (kcal/mol): -1493.3471732181
Atomization energy at 298.15 K (kcal/mol): -1501.270729361
Atomization enthalpy at 298.15 K (kcal/mol): -1508.975284863
Atomization free energy at 298.15 K (kcal/mol): -1399.772403629