Molecule SMILES: CC(O)C1(C)CC(=O)O1
Rotational constants A, B, C (GHz): 2.58154, 1.33202, 1.11482
Dipole moment mu (Debye): 3.8593
Isotropic polarizability alpha (Bohr^3): 71.2
HOMO energy (Hartree): -0.2732
LUMO energy (Hartree): 0.0113
HOMO-LUMO gap (Hartree): 0.2845
Electronic spatial extent r2 (Bohr^2): 1166.8355
Zero-point vibrational energy (Hartree): 0.157015
Internal energy at 0 K (Hartree): -460.202921
Internal energy at 298.15 K (Hartree): -460.193594
Enthalpy at 298.15 K (Hartree): -460.192649
Free energy at 298.15 K (Hartree): -460.236855
Heat capacity at 298.15 K (cal/mol K): 35.19
Atomization energy at 0 K (kcal/mol): -1835.9796373981
Atomization energy at 298.15 K (kcal/mol): -1847.0131281451
Atomization enthalpy at 298.15 K (kcal/mol): -1857.6814086541
Atomization free energy at 298.15 K (kcal/mol): -1707.5065822831