Molecule SMILES: C1C2CC11OCOCC21
Rotational constants A, B, C (GHz): 3.17037, 1.70246, 1.40202
Dipole moment mu (Debye): 1.6932
Isotropic polarizability alpha (Bohr^3): 74.53
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0888
HOMO-LUMO gap (Hartree): 0.3444
Electronic spatial extent r2 (Bohr^2): 965.1908
Zero-point vibrational energy (Hartree): 0.162717
Internal energy at 0 K (Hartree): -422.964226
Internal energy at 298.15 K (Hartree): -422.957706
Enthalpy at 298.15 K (Hartree): -422.956762
Free energy at 298.15 K (Hartree): -422.994773
Heat capacity at 298.15 K (cal/mol K): 27.862
Atomization energy at 0 K (kcal/mol): -1822.8722294061
Atomization energy at 298.15 K (kcal/mol): -1835.667765425
Atomization enthalpy at 298.15 K (kcal/mol): -1846.3366734431
Atomization free energy at 298.15 K (kcal/mol): -1692.52982498