Molecule SMILES: Cc1ccoc1C(=O)C
Rotational constants A, B, C (GHz): 2.55273, 1.56724, 0.98284
Dipole moment mu (Debye): 3.0119
Isotropic polarizability alpha (Bohr^3): 79.54
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): -0.0456
HOMO-LUMO gap (Hartree): 0.1896
Electronic spatial extent r2 (Bohr^2): 1174.0032
Zero-point vibrational energy (Hartree): 0.134762
Internal energy at 0 K (Hartree): -421.891199
Internal energy at 298.15 K (Hartree): -421.882303
Enthalpy at 298.15 K (Hartree): -421.881359
Free energy at 298.15 K (Hartree): -421.925404
Heat capacity at 298.15 K (cal/mol K): 31.771
Atomization energy at 0 K (kcal/mol): -1777.389749577
Atomization energy at 298.15 K (kcal/mol): -1786.917218724
Atomization enthalpy at 298.15 K (kcal/mol): -1796.400134732
Atomization free energy at 298.15 K (kcal/mol): -1662.713734845