Molecule SMILES: CC(O)C1C(O)CC1=O
Rotational constants A, B, C (GHz): 2.15912, 1.46008, 1.12473
Dipole moment mu (Debye): 3.5616
Isotropic polarizability alpha (Bohr^3): 72.01
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1169.5849
Zero-point vibrational energy (Hartree): 0.156382
Internal energy at 0 K (Hartree): -460.161826
Internal energy at 298.15 K (Hartree): -460.152121
Enthalpy at 298.15 K (Hartree): -460.151177
Free energy at 298.15 K (Hartree): -460.197136
Heat capacity at 298.15 K (cal/mol K): 35.636
Atomization energy at 0 K (kcal/mol): -1810.1921550431
Atomization energy at 298.15 K (kcal/mol): -1820.9884473881
Atomization enthalpy at 298.15 K (kcal/mol): -1831.6573554061
Atomization free energy at 298.15 K (kcal/mol): -1682.5825523121