Molecule SMILES: OCC(O)C1CC2CC12
Rotational constants A, B, C (GHz): 3.51444, 0.96522, 0.85856
Dipole moment mu (Debye): 2.6906
Isotropic polarizability alpha (Bohr^3): 78.04
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.06
HOMO-LUMO gap (Hartree): 0.3098
Electronic spatial extent r2 (Bohr^2): 1397.9748
Zero-point vibrational energy (Hartree): 0.182656
Internal energy at 0 K (Hartree): -424.185603
Internal energy at 298.15 K (Hartree): -424.176579
Enthalpy at 298.15 K (Hartree): -424.175635
Free energy at 298.15 K (Hartree): -424.219585
Heat capacity at 298.15 K (cal/mol K): 34.644
Atomization energy at 0 K (kcal/mol): -1961.4456693851
Atomization energy at 298.15 K (kcal/mol): -1974.447028356
Atomization enthalpy at 298.15 K (kcal/mol): -1986.301928384
Atomization free energy at 298.15 K (kcal/mol): -1819.887796602