Molecule SMILES: CC(C)C(O)CO
Rotational constants A, B, C (GHz): 4.11772, 1.70212, 1.28946
Dipole moment mu (Debye): 2.4166
Isotropic polarizability alpha (Bohr^3): 63.48
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): 0.0631
HOMO-LUMO gap (Hartree): 0.3184
Electronic spatial extent r2 (Bohr^2): 957.8159
Zero-point vibrational energy (Hartree): 0.169985
Internal energy at 0 K (Hartree): -348.056093
Internal energy at 298.15 K (Hartree): -348.047277
Enthalpy at 298.15 K (Hartree): -348.046333
Free energy at 298.15 K (Hartree): -348.088867
Heat capacity at 298.15 K (cal/mol K): 32.331
Atomization energy at 0 K (kcal/mol): -1687.873080691
Atomization energy at 298.15 K (kcal/mol): -1699.2266010281
Atomization enthalpy at 298.15 K (kcal/mol): -1709.896764064
Atomization free energy at 298.15 K (kcal/mol): -1563.811413846