Molecule SMILES: Cc1ccoc1CC=O
Rotational constants A, B, C (GHz): 2.92409, 1.2116, 0.92871
Dipole moment mu (Debye): 2.2484
Isotropic polarizability alpha (Bohr^3): 77.07
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.1917
Electronic spatial extent r2 (Bohr^2): 1241.0168
Zero-point vibrational energy (Hartree): 0.134681
Internal energy at 0 K (Hartree): -421.871242
Internal energy at 298.15 K (Hartree): -421.862379
Enthalpy at 298.15 K (Hartree): -421.861435
Free energy at 298.15 K (Hartree): -421.906219
Heat capacity at 298.15 K (cal/mol K): 31.24
Atomization energy at 0 K (kcal/mol): -1764.8665524641
Atomization energy at 298.15 K (kcal/mol): -1774.414729408
Atomization enthalpy at 298.15 K (kcal/mol): -1783.897645416
Atomization free energy at 298.15 K (kcal/mol): -1650.6749746801