Molecule SMILES: COC(C)CC(C)CO
Rotational constants A, B, C (GHz): 2.76408, 0.74514, 0.69091
Dipole moment mu (Debye): 1.347
Isotropic polarizability alpha (Bohr^3): 86.36
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.3263
Electronic spatial extent r2 (Bohr^2): 1800.5043
Zero-point vibrational energy (Hartree): 0.225575
Internal energy at 0 K (Hartree): -426.62041
Internal energy at 298.15 K (Hartree): -426.608422
Enthalpy at 298.15 K (Hartree): -426.607478
Free energy at 298.15 K (Hartree): -426.65844
Heat capacity at 298.15 K (cal/mol K): 42.433
Atomization energy at 0 K (kcal/mol): -2233.6057353201
Atomization energy at 298.15 K (kcal/mol): -2248.3013685911
Atomization enthalpy at 298.15 K (kcal/mol): -2262.528252639
Atomization free energy at 298.15 K (kcal/mol): -2067.846095425