Molecule SMILES: O=COC12CC3C1OC23
Rotational constants A, B, C (GHz): 3.80253, 1.28615, 1.07962
Dipole moment mu (Debye): 4.0778
Isotropic polarizability alpha (Bohr^3): 65.85
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): -0.0063
HOMO-LUMO gap (Hartree): 0.2488
Electronic spatial extent r2 (Bohr^2): 1076.7882
Zero-point vibrational energy (Hartree): 0.111371
Internal energy at 0 K (Hartree): -457.681976
Internal energy at 298.15 K (Hartree): -457.674748
Enthalpy at 298.15 K (Hartree): -457.673803
Free energy at 298.15 K (Hartree): -457.714344
Heat capacity at 298.15 K (cal/mol K): 27.088
Atomization energy at 0 K (kcal/mol): -1509.7672012211
Atomization energy at 298.15 K (kcal/mol): -1518.5636223831
Atomization enthalpy at 298.15 K (kcal/mol): -1526.859918872
Atomization free energy at 298.15 K (kcal/mol): -1407.0533905561