Molecule SMILES: CC(C)(CC=O)O
Rotational constants A, B, C (GHz): 4.45348, 1.59897, 1.58665
Dipole moment mu (Debye): 3.4854
Isotropic polarizability alpha (Bohr^3): 60.84
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 867.4989
Zero-point vibrational energy (Hartree): 0.144446
Internal energy at 0 K (Hartree): -346.871133
Internal energy at 298.15 K (Hartree): -346.862389
Enthalpy at 298.15 K (Hartree): -346.861444
Free energy at 298.15 K (Hartree): -346.904195
Heat capacity at 298.15 K (cal/mol K): 31.146
Atomization energy at 0 K (kcal/mol): -1572.151635965
Atomization energy at 298.15 K (kcal/mol): -1581.773231462
Atomization enthalpy at 298.15 K (kcal/mol): -1591.256774979
Atomization free energy at 298.15 K (kcal/mol): -1461.641653484