Molecule SMILES: CC(=O)Cc1ccoc1
Rotational constants A, B, C (GHz): 3.64637, 1.00005, 0.90159
Dipole moment mu (Debye): 2.7997
Isotropic polarizability alpha (Bohr^3): 74.5
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): -0.0123
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 1302.579
Zero-point vibrational energy (Hartree): 0.135109
Internal energy at 0 K (Hartree): -421.873581
Internal energy at 298.15 K (Hartree): -421.864865
Enthalpy at 298.15 K (Hartree): -421.863921
Free energy at 298.15 K (Hartree): -421.909302
Heat capacity at 298.15 K (cal/mol K): 30.908
Atomization energy at 0 K (kcal/mol): -1766.3342960151
Atomization energy at 298.15 K (kcal/mol): -1775.974716782
Atomization enthalpy at 298.15 K (kcal/mol): -1785.45763279
Atomization free energy at 298.15 K (kcal/mol): -1652.6095849271