Molecule SMILES: OC12C3CC1OC(=O)C23
Rotational constants A, B, C (GHz): 2.92394, 1.62223, 1.43991
Dipole moment mu (Debye): 3.5635
Isotropic polarizability alpha (Bohr^3): 64.54
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 928.3077
Zero-point vibrational energy (Hartree): 0.11378
Internal energy at 0 K (Hartree): -457.767493
Internal energy at 298.15 K (Hartree): -457.76076
Enthalpy at 298.15 K (Hartree): -457.759815
Free energy at 298.15 K (Hartree): -457.798453
Heat capacity at 298.15 K (cal/mol K): 27.044
Atomization energy at 0 K (kcal/mol): -1563.4298883741
Atomization energy at 298.15 K (kcal/mol): -1572.536926491
Atomization enthalpy at 298.15 K (kcal/mol): -1580.83322298
Atomization free energy at 298.15 K (kcal/mol): -1459.8325450371