Molecule SMILES: OCC1CC2(CO2)C1
Rotational constants A, B, C (GHz): 6.10633, 1.06881, 1.01038
Dipole moment mu (Debye): 1.9276
Isotropic polarizability alpha (Bohr^3): 68.68
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.3304
Electronic spatial extent r2 (Bohr^2): 1171.8973
Zero-point vibrational energy (Hartree): 0.152854
Internal energy at 0 K (Hartree): -384.900302
Internal energy at 298.15 K (Hartree): -384.89221
Enthalpy at 298.15 K (Hartree): -384.891265
Free energy at 298.15 K (Hartree): -384.933156
Heat capacity at 298.15 K (cal/mol K): 30.024
Atomization energy at 0 K (kcal/mol): -1686.6073950381
Atomization energy at 298.15 K (kcal/mol): -1697.527306656
Atomization enthalpy at 298.15 K (kcal/mol): -1707.603218669
Atomization free energy at 298.15 K (kcal/mol): -1566.83977228