Molecule SMILES: O=C1CC(CC2CO2)O1
Rotational constants A, B, C (GHz): 5.48304, 0.75028, 0.71975
Dipole moment mu (Debye): 3.6923
Isotropic polarizability alpha (Bohr^3): 69.09
HOMO energy (Hartree): -0.2751
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.281
Electronic spatial extent r2 (Bohr^2): 1534.1901
Zero-point vibrational energy (Hartree): 0.135239
Internal energy at 0 K (Hartree): -458.965866
Internal energy at 298.15 K (Hartree): -458.957576
Enthalpy at 298.15 K (Hartree): -458.956632
Free energy at 298.15 K (Hartree): -459.000054
Heat capacity at 298.15 K (cal/mol K): 29.857
Atomization energy at 0 K (kcal/mol): -1687.5681113171
Atomization energy at 298.15 K (kcal/mol): -1697.4752234091
Atomization enthalpy at 298.15 K (kcal/mol): -1706.958139417
Atomization free energy at 298.15 K (kcal/mol): -1572.6254052601