Molecule SMILES: CCC(CCO)C(C)O
Rotational constants A, B, C (GHz): 1.688, 0.99662, 0.74504
Dipole moment mu (Debye): 1.8956
Isotropic polarizability alpha (Bohr^3): 85.79
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): 0.0691
HOMO-LUMO gap (Hartree): 0.3273
Electronic spatial extent r2 (Bohr^2): 1682.7686
Zero-point vibrational energy (Hartree): 0.226085
Internal energy at 0 K (Hartree): -426.624944
Internal energy at 298.15 K (Hartree): -426.612974
Enthalpy at 298.15 K (Hartree): -426.61203
Free energy at 298.15 K (Hartree): -426.662672
Heat capacity at 298.15 K (cal/mol K): 42.833
Atomization energy at 0 K (kcal/mol): -2236.4508611261
Atomization energy at 298.15 K (kcal/mol): -2251.1577895591
Atomization enthalpy at 298.15 K (kcal/mol): -2265.3846736071
Atomization free energy at 298.15 K (kcal/mol): -2070.501713513