Molecule SMILES: CC(O)C(C)(C)CCO
Rotational constants A, B, C (GHz): 2.56475, 0.89917, 0.811
Dipole moment mu (Debye): 2.6149
Isotropic polarizability alpha (Bohr^3): 84.89
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): 0.0674
HOMO-LUMO gap (Hartree): 0.3262
Electronic spatial extent r2 (Bohr^2): 1575.4246
Zero-point vibrational energy (Hartree): 0.225652
Internal energy at 0 K (Hartree): -426.624344
Internal energy at 298.15 K (Hartree): -426.612545
Enthalpy at 298.15 K (Hartree): -426.611601
Free energy at 298.15 K (Hartree): -426.660818
Heat capacity at 298.15 K (cal/mol K): 43.787
Atomization energy at 0 K (kcal/mol): -2236.0743557261
Atomization energy at 298.15 K (kcal/mol): -2250.8885881981
Atomization enthalpy at 298.15 K (kcal/mol): -2265.115472246
Atomization free energy at 298.15 K (kcal/mol): -2069.338311827