Molecule SMILES: O=C1CC2CC(CO2)O1
Rotational constants A, B, C (GHz): 2.99307, 1.62675, 1.4222
Dipole moment mu (Debye): 3.9967
Isotropic polarizability alpha (Bohr^3): 67.16
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2662
Electronic spatial extent r2 (Bohr^2): 950.7223
Zero-point vibrational energy (Hartree): 0.138618
Internal energy at 0 K (Hartree): -459.012161
Internal energy at 298.15 K (Hartree): -459.005292
Enthalpy at 298.15 K (Hartree): -459.004348
Free energy at 298.15 K (Hartree): -459.043683
Heat capacity at 298.15 K (cal/mol K): 27.137
Atomization energy at 0 K (kcal/mol): -1716.6186404721
Atomization energy at 298.15 K (kcal/mol): -1727.4174428531
Atomization enthalpy at 298.15 K (kcal/mol): -1736.900358861
Atomization free energy at 298.15 K (kcal/mol): -1600.0029954211