Molecule SMILES: CC(O)C1=CC(C)OC1
Rotational constants A, B, C (GHz): 3.53558, 0.91874, 0.88972
Dipole moment mu (Debye): 2.8457
Isotropic polarizability alpha (Bohr^3): 82.25
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2423
Electronic spatial extent r2 (Bohr^2): 1443.1044
Zero-point vibrational energy (Hartree): 0.180768
Internal energy at 0 K (Hartree): -424.233816
Internal energy at 298.15 K (Hartree): -424.223895
Enthalpy at 298.15 K (Hartree): -424.222951
Free energy at 298.15 K (Hartree): -424.269099
Heat capacity at 298.15 K (cal/mol K): 36.26
Atomization energy at 0 K (kcal/mol): -1991.6997608021
Atomization energy at 298.15 K (kcal/mol): -2004.1382442001
Atomization enthalpy at 298.15 K (kcal/mol): -2015.993144228
Atomization free energy at 298.15 K (kcal/mol): -1850.9582772281