Molecule SMILES: CC1(OCC2(O1)CC2)C
Rotational constants A, B, C (GHz): 3.06424, 1.28285, 1.22557
Dipole moment mu (Debye): 0.7087
Isotropic polarizability alpha (Bohr^3): 78.8
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0875
HOMO-LUMO gap (Hartree): 0.3248
Electronic spatial extent r2 (Bohr^2): 1160.9768
Zero-point vibrational energy (Hartree): 0.180482
Internal energy at 0 K (Hartree): -424.226926
Internal energy at 298.15 K (Hartree): -424.217758
Enthalpy at 298.15 K (Hartree): -424.216814
Free energy at 298.15 K (Hartree): -424.260956
Heat capacity at 298.15 K (cal/mol K): 35.327
Atomization energy at 0 K (kcal/mol): -1987.3762237921
Atomization energy at 298.15 K (kcal/mol): -2000.287221467
Atomization enthalpy at 298.15 K (kcal/mol): -2012.142121495
Atomization free energy at 298.15 K (kcal/mol): -1845.8484714411