Molecule SMILES: CCC1CC2(CO2)CO1
Rotational constants A, B, C (GHz): 3.24862, 1.11181, 1.04298
Dipole moment mu (Debye): 1.7545
Isotropic polarizability alpha (Bohr^3): 78.32
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.3252
Electronic spatial extent r2 (Bohr^2): 1272.8236
Zero-point vibrational energy (Hartree): 0.182136
Internal energy at 0 K (Hartree): -424.215945
Internal energy at 298.15 K (Hartree): -424.206951
Enthalpy at 298.15 K (Hartree): -424.206007
Free energy at 298.15 K (Hartree): -424.250206
Heat capacity at 298.15 K (cal/mol K): 33.685
Atomization energy at 0 K (kcal/mol): -1980.485547463
Atomization energy at 298.15 K (kcal/mol): -1993.5057317041
Atomization enthalpy at 298.15 K (kcal/mol): -2005.360631732
Atomization free energy at 298.15 K (kcal/mol): -1839.1027496911