Molecule SMILES: CC1(CCO1)C1CO1
Rotational constants A, B, C (GHz): 3.25675, 1.84476, 1.52003
Dipole moment mu (Debye): 2.4049
Isotropic polarizability alpha (Bohr^3): 66.96
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.321
Electronic spatial extent r2 (Bohr^2): 905.0814
Zero-point vibrational energy (Hartree): 0.152681
Internal energy at 0 K (Hartree): -384.901249
Internal energy at 298.15 K (Hartree): -384.893235
Enthalpy at 298.15 K (Hartree): -384.892291
Free energy at 298.15 K (Hartree): -384.933904
Heat capacity at 298.15 K (cal/mol K): 29.501
Atomization energy at 0 K (kcal/mol): -1687.2016460611
Atomization energy at 298.15 K (kcal/mol): -1698.1705033811
Atomization enthalpy at 298.15 K (kcal/mol): -1708.247042903
Atomization free energy at 298.15 K (kcal/mol): -1567.309149012