Molecule SMILES: C1CC2(CC3OCC23)O1
Rotational constants A, B, C (GHz): 3.78402, 1.29158, 1.1791
Dipole moment mu (Debye): 1.5485
Isotropic polarizability alpha (Bohr^3): 74.46
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0585
HOMO-LUMO gap (Hartree): 0.3008
Electronic spatial extent r2 (Bohr^2): 1096.0572
Zero-point vibrational energy (Hartree): 0.159736
Internal energy at 0 K (Hartree): -422.968999
Internal energy at 298.15 K (Hartree): -422.961324
Enthalpy at 298.15 K (Hartree): -422.96038
Free energy at 298.15 K (Hartree): -423.001817
Heat capacity at 298.15 K (cal/mol K): 29.452
Atomization energy at 0 K (kcal/mol): -1825.8673298631
Atomization energy at 298.15 K (kcal/mol): -1837.9380929871
Atomization enthalpy at 298.15 K (kcal/mol): -1848.607001005
Atomization free energy at 298.15 K (kcal/mol): -1696.9499983761