Molecule SMILES: CC(C)(C=O)OC
Rotational constants A, B, C (GHz): 4.31227, 1.81143, 1.78469
Dipole moment mu (Debye): 2.7111
Isotropic polarizability alpha (Bohr^3): 60.58
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 811.414
Zero-point vibrational energy (Hartree): 0.144209
Internal energy at 0 K (Hartree): -346.857623
Internal energy at 298.15 K (Hartree): -346.848665
Enthalpy at 298.15 K (Hartree): -346.847721
Free energy at 298.15 K (Hartree): -346.892209
Heat capacity at 298.15 K (cal/mol K): 30.81
Atomization energy at 0 K (kcal/mol): -1563.673989375
Atomization energy at 298.15 K (kcal/mol): -1573.161297946
Atomization enthalpy at 298.15 K (kcal/mol): -1582.645468972
Atomization free energy at 298.15 K (kcal/mol): -1454.12033061