Molecule SMILES: CC12C3OC1C(=O)OC23
Rotational constants A, B, C (GHz): 3.01647, 1.5799, 1.50756
Dipole moment mu (Debye): 4.9824
Isotropic polarizability alpha (Bohr^3): 64.14
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): -0.0132
HOMO-LUMO gap (Hartree): 0.2377
Electronic spatial extent r2 (Bohr^2): 931.9224
Zero-point vibrational energy (Hartree): 0.112921
Internal energy at 0 K (Hartree): -457.747443
Internal energy at 298.15 K (Hartree): -457.74051
Enthalpy at 298.15 K (Hartree): -457.739566
Free energy at 298.15 K (Hartree): -457.778744
Heat capacity at 298.15 K (cal/mol K): 26.891
Atomization energy at 0 K (kcal/mol): -1550.8483329241
Atomization energy at 298.15 K (kcal/mol): -1559.8298692411
Atomization enthalpy at 298.15 K (kcal/mol): -1568.126793239
Atomization free energy at 298.15 K (kcal/mol): -1447.464970156