Molecule SMILES: CC(C)(O)CC1CCO1
Rotational constants A, B, C (GHz): 3.23969, 0.98584, 0.94353
Dipole moment mu (Debye): 3.1715
Isotropic polarizability alpha (Bohr^3): 82.02
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.064
HOMO-LUMO gap (Hartree): 0.3093
Electronic spatial extent r2 (Bohr^2): 1402.5345
Zero-point vibrational energy (Hartree): 0.204281
Internal energy at 0 K (Hartree): -425.419105
Internal energy at 298.15 K (Hartree): -425.409084
Enthalpy at 298.15 K (Hartree): -425.40814
Free energy at 298.15 K (Hartree): -425.45414
Heat capacity at 298.15 K (cal/mol K): 37.921
Atomization energy at 0 K (kcal/mol): -2107.6276559891
Atomization energy at 298.15 K (kcal/mol): -2121.780493975
Atomization enthalpy at 298.15 K (kcal/mol): -2134.821386013
Atomization free energy at 298.15 K (kcal/mol): -1953.359588411