Molecule SMILES: CC1(O)C(O)CC11CC1
Rotational constants A, B, C (GHz): 2.43657, 1.42512, 1.21368
Dipole moment mu (Debye): 1.194
Isotropic polarizability alpha (Bohr^3): 78.86
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.322
Electronic spatial extent r2 (Bohr^2): 1143.1707
Zero-point vibrational energy (Hartree): 0.180165
Internal energy at 0 K (Hartree): -424.201407
Internal energy at 298.15 K (Hartree): -424.191732
Enthalpy at 298.15 K (Hartree): -424.190788
Free energy at 298.15 K (Hartree): -424.23508
Heat capacity at 298.15 K (cal/mol K): 37.466
Atomization energy at 0 K (kcal/mol): -1971.3628216211
Atomization energy at 298.15 K (kcal/mol): -1983.955672233
Atomization enthalpy at 298.15 K (kcal/mol): -1995.810572261
Atomization free energy at 298.15 K (kcal/mol): -1829.611048557