Molecule SMILES: O=COCC1COCO1
Rotational constants A, B, C (GHz): 3.85379, 0.94821, 0.83118
Dipole moment mu (Debye): 4.5052
Isotropic polarizability alpha (Bohr^3): 65.58
HOMO energy (Hartree): -0.2696
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.2819
Electronic spatial extent r2 (Bohr^2): 1349.5275
Zero-point vibrational energy (Hartree): 0.135803
Internal energy at 0 K (Hartree): -496.11179
Internal energy at 298.15 K (Hartree): -496.103239
Enthalpy at 298.15 K (Hartree): -496.102294
Free energy at 298.15 K (Hartree): -496.14649
Heat capacity at 298.15 K (cal/mol K): 29.586
Atomization energy at 0 K (kcal/mol): -1642.4608818701
Atomization energy at 298.15 K (kcal/mol): -1652.2035866041
Atomization enthalpy at 298.15 K (kcal/mol): -1661.685875103
Atomization free energy at 298.15 K (kcal/mol): -1527.5834367491