Molecule SMILES: OC12C3OC(OC13)C2=O
Rotational constants A, B, C (GHz): 2.64153, 2.08186, 1.59514
Dipole moment mu (Debye): 1.2596
Isotropic polarizability alpha (Bohr^3): 55.71
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0432
HOMO-LUMO gap (Hartree): 0.1978
Electronic spatial extent r2 (Bohr^2): 825.7052
Zero-point vibrational energy (Hartree): 0.088996
Internal energy at 0 K (Hartree): -493.669405
Internal energy at 298.15 K (Hartree): -493.662717
Enthalpy at 298.15 K (Hartree): -493.661773
Free energy at 298.15 K (Hartree): -493.700475
Heat capacity at 298.15 K (cal/mol K): 25.84
Atomization energy at 0 K (kcal/mol): -1365.5455527331
Atomization energy at 298.15 K (kcal/mol): -1372.903095758
Atomization enthalpy at 298.15 K (kcal/mol): -1380.014027746
Atomization free energy at 298.15 K (kcal/mol): -1275.1321734861