Molecule SMILES: CC(O)C(=O)OC1CC1
Rotational constants A, B, C (GHz): 3.68153, 0.89688, 0.8008
Dipole moment mu (Debye): 2.9253
Isotropic polarizability alpha (Bohr^3): 73.06
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.268
Electronic spatial extent r2 (Bohr^2): 1475.5872
Zero-point vibrational energy (Hartree): 0.156759
Internal energy at 0 K (Hartree): -460.180712
Internal energy at 298.15 K (Hartree): -460.170939
Enthalpy at 298.15 K (Hartree): -460.169995
Free energy at 298.15 K (Hartree): -460.216852
Heat capacity at 298.15 K (cal/mol K): 34.979
Atomization energy at 0 K (kcal/mol): -1822.0432900171
Atomization energy at 298.15 K (kcal/mol): -1832.79691175
Atomization enthalpy at 298.15 K (kcal/mol): -1843.465819768
Atomization free energy at 298.15 K (kcal/mol): -1694.9545197561