Molecule SMILES: CCC(C)(O)CCO
Rotational constants A, B, C (GHz): 4.02684, 0.99432, 0.96453
Dipole moment mu (Debye): 0.2204
Isotropic polarizability alpha (Bohr^3): 74.47
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): 0.063
HOMO-LUMO gap (Hartree): 0.3204
Electronic spatial extent r2 (Bohr^2): 1331.102
Zero-point vibrational energy (Hartree): 0.197227
Internal energy at 0 K (Hartree): -387.342899
Internal energy at 298.15 K (Hartree): -387.332341
Enthalpy at 298.15 K (Hartree): -387.331397
Free energy at 298.15 K (Hartree): -387.377987
Heat capacity at 298.15 K (cal/mol K): 38.415
Atomization energy at 0 K (kcal/mol): -1963.655756083
Atomization energy at 298.15 K (kcal/mol): -1976.582441483
Atomization enthalpy at 298.15 K (kcal/mol): -1989.030965025
Atomization free energy at 298.15 K (kcal/mol): -1818.5480648871