Molecule SMILES: OCC12CC1C1(O)CC21
Rotational constants A, B, C (GHz): 3.33355, 1.10739, 1.07825
Dipole moment mu (Debye): 1.9321
Isotropic polarizability alpha (Bohr^3): 75.19
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): 0.0629
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 1204.4873
Zero-point vibrational energy (Hartree): 0.157684
Internal energy at 0 K (Hartree): -422.939935
Internal energy at 298.15 K (Hartree): -422.931189
Enthalpy at 298.15 K (Hartree): -422.930245
Free energy at 298.15 K (Hartree): -422.973195
Heat capacity at 298.15 K (cal/mol K): 34.061
Atomization energy at 0 K (kcal/mol): -1807.6294082871
Atomization energy at 298.15 K (kcal/mol): -1819.0281092721
Atomization enthalpy at 298.15 K (kcal/mol): -1829.69701729
Atomization free energy at 298.15 K (kcal/mol): -1678.989435778