Molecule SMILES: CC(O)C1COCO1
Rotational constants A, B, C (GHz): 4.10095, 1.42427, 1.36492
Dipole moment mu (Debye): 0.8072
Isotropic polarizability alpha (Bohr^3): 63.37
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3327
Electronic spatial extent r2 (Bohr^2): 982.771
Zero-point vibrational energy (Hartree): 0.153957
Internal energy at 0 K (Hartree): -422.075045
Internal energy at 298.15 K (Hartree): -422.066871
Enthalpy at 298.15 K (Hartree): -422.065927
Free energy at 298.15 K (Hartree): -422.108049
Heat capacity at 298.15 K (cal/mol K): 29.692
Atomization energy at 0 K (kcal/mol): -1659.5843474621
Atomization energy at 298.15 K (kcal/mol): -1670.452175833
Atomization enthalpy at 298.15 K (kcal/mol): -1680.528715355
Atomization free energy at 298.15 K (kcal/mol): -1539.654827382