Molecule SMILES: O=CC1(C=O)C2COC12
Rotational constants A, B, C (GHz): 2.26756, 1.66991, 1.10905
Dipole moment mu (Debye): 2.9716
Isotropic polarizability alpha (Bohr^3): 67.2
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0396
HOMO-LUMO gap (Hartree): 0.211
Electronic spatial extent r2 (Bohr^2): 1061.2641
Zero-point vibrational energy (Hartree): 0.110476
Internal energy at 0 K (Hartree): -457.727392
Internal energy at 298.15 K (Hartree): -457.719342
Enthalpy at 298.15 K (Hartree): -457.718398
Free energy at 298.15 K (Hartree): -457.760381
Heat capacity at 298.15 K (cal/mol K): 28.976
Atomization energy at 0 K (kcal/mol): -1538.2661499651
Atomization energy at 298.15 K (kcal/mol): -1546.546758729
Atomization enthalpy at 298.15 K (kcal/mol): -1554.843682727
Atomization free energy at 298.15 K (kcal/mol): -1435.942022389