Molecule SMILES: OC12C3CC1C(=O)C2O3
Rotational constants A, B, C (GHz): 2.51815, 1.7401, 1.59621
Dipole moment mu (Debye): 3.4693
Isotropic polarizability alpha (Bohr^3): 64.72
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.0334
HOMO-LUMO gap (Hartree): 0.2
Electronic spatial extent r2 (Bohr^2): 902.6326
Zero-point vibrational energy (Hartree): 0.112328
Internal energy at 0 K (Hartree): -457.714151
Internal energy at 298.15 K (Hartree): -457.707129
Enthalpy at 298.15 K (Hartree): -457.706185
Free energy at 298.15 K (Hartree): -457.745457
Heat capacity at 298.15 K (cal/mol K): 27.623
Atomization energy at 0 K (kcal/mol): -1529.9573032961
Atomization energy at 298.15 K (kcal/mol): -1538.882991312
Atomization enthalpy at 298.15 K (kcal/mol): -1547.17991531
Atomization free energy at 298.15 K (kcal/mol): -1426.5770780731