Molecule SMILES: OCC12CC(O)C1CO2
Rotational constants A, B, C (GHz): 3.22427, 1.23445, 1.08223
Dipole moment mu (Debye): 1.3441
Isotropic polarizability alpha (Bohr^3): 70.44
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0554
HOMO-LUMO gap (Hartree): 0.3049
Electronic spatial extent r2 (Bohr^2): 1158.0555
Zero-point vibrational energy (Hartree): 0.158788
Internal energy at 0 K (Hartree): -460.117634
Internal energy at 298.15 K (Hartree): -460.108901
Enthalpy at 298.15 K (Hartree): -460.107957
Free energy at 298.15 K (Hartree): -460.15209
Heat capacity at 298.15 K (cal/mol K): 32.864
Atomization energy at 0 K (kcal/mol): -1782.4612773151
Atomization energy at 298.15 K (kcal/mol): -1793.8675084081
Atomization enthalpy at 298.15 K (kcal/mol): -1804.536416426
Atomization free energy at 298.15 K (kcal/mol): -1654.315781898