Molecule SMILES: C1OC23CC4C2OCC134
Rotational constants A, B, C (GHz): 2.86302, 2.18508, 1.68625
Dipole moment mu (Debye): 2.0603
Isotropic polarizability alpha (Bohr^3): 70.96
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0474
HOMO-LUMO gap (Hartree): 0.2839
Electronic spatial extent r2 (Bohr^2): 840.4672
Zero-point vibrational energy (Hartree): 0.137535
Internal energy at 0 K (Hartree): -421.690901
Internal energy at 298.15 K (Hartree): -421.684741
Enthalpy at 298.15 K (Hartree): -421.683797
Free energy at 298.15 K (Hartree): -421.720989
Heat capacity at 298.15 K (cal/mol K): 26.332
Atomization energy at 0 K (kcal/mol): -1651.7009518951
Atomization energy at 298.15 K (kcal/mol): -1662.945285666
Atomization enthalpy at 298.15 K (kcal/mol): -1672.4282016741
Atomization free energy at 298.15 K (kcal/mol): -1534.44148261