Molecule SMILES: CC(O)C(=O)C1CO1
Rotational constants A, B, C (GHz): 3.34865, 1.62011, 1.24401
Dipole moment mu (Debye): 2.6976
Isotropic polarizability alpha (Bohr^3): 61.4
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): -0.0436
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 972.7405
Zero-point vibrational energy (Hartree): 0.128344
Internal energy at 0 K (Hartree): -420.864202
Internal energy at 298.15 K (Hartree): -420.855924
Enthalpy at 298.15 K (Hartree): -420.85498
Free energy at 298.15 K (Hartree): -420.897128
Heat capacity at 298.15 K (cal/mol K): 29.891
Atomization energy at 0 K (kcal/mol): -1527.621087289
Atomization energy at 298.15 K (kcal/mol): -1536.6465492361
Atomization enthalpy at 298.15 K (kcal/mol): -1545.537096748
Atomization free energy at 298.15 K (kcal/mol): -1421.013583279