Molecule SMILES: OC12C3CC(C1O3)C2=O
Rotational constants A, B, C (GHz): 2.69594, 1.99561, 1.47677
Dipole moment mu (Debye): 0.9099
Isotropic polarizability alpha (Bohr^3): 64.0
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 879.0544
Zero-point vibrational energy (Hartree): 0.113081
Internal energy at 0 K (Hartree): -457.72421
Internal energy at 298.15 K (Hartree): -457.717405
Enthalpy at 298.15 K (Hartree): -457.716461
Free energy at 298.15 K (Hartree): -457.755227
Heat capacity at 298.15 K (cal/mol K): 27.168
Atomization energy at 0 K (kcal/mol): -1536.2694163271
Atomization energy at 298.15 K (kcal/mol): -1545.331273796
Atomization enthalpy at 298.15 K (kcal/mol): -1553.628197794
Atomization free energy at 298.15 K (kcal/mol): -1432.7078410031