Molecule SMILES: CC(C)(C(=O)CCO)O
Rotational constants A, B, C (GHz): 2.94443, 0.85853, 0.78505
Dipole moment mu (Debye): 0.9203
Isotropic polarizability alpha (Bohr^3): 75.16
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.0149
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1556.4574
Zero-point vibrational energy (Hartree): 0.177605
Internal energy at 0 K (Hartree): -461.380007
Internal energy at 298.15 K (Hartree): -461.368648
Enthalpy at 298.15 K (Hartree): -461.367703
Free energy at 298.15 K (Hartree): -461.417348
Heat capacity at 298.15 K (cal/mol K): 40.421
Atomization energy at 0 K (kcal/mol): -1946.7600762581
Atomization energy at 298.15 K (kcal/mol): -1958.2955742051
Atomization enthalpy at 298.15 K (kcal/mol): -1970.1498467241
Atomization free energy at 298.15 K (kcal/mol): -1807.053982534