Molecule SMILES: CCC(C)(O)C(C)(C)O
Rotational constants A, B, C (GHz): 2.23126, 1.1963, 1.1437
Dipole moment mu (Debye): 0.0877
Isotropic polarizability alpha (Bohr^3): 84.19
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0602
HOMO-LUMO gap (Hartree): 0.3034
Electronic spatial extent r2 (Bohr^2): 1312.8772
Zero-point vibrational energy (Hartree): 0.224655
Internal energy at 0 K (Hartree): -426.636858
Internal energy at 298.15 K (Hartree): -426.62511
Enthalpy at 298.15 K (Hartree): -426.624166
Free energy at 298.15 K (Hartree): -426.672488
Heat capacity at 298.15 K (cal/mol K): 45.01
Atomization energy at 0 K (kcal/mol): -2243.9270033521
Atomization energy at 298.15 K (kcal/mol): -2258.773238783
Atomization enthalpy at 298.15 K (kcal/mol): -2273.000122831
Atomization free energy at 298.15 K (kcal/mol): -2076.661341857