Molecule SMILES: CC(C)COC=O
Rotational constants A, B, C (GHz): 6.6296, 1.2486, 1.12472
Dipole moment mu (Debye): 4.0394
Isotropic polarizability alpha (Bohr^3): 62.11
HOMO energy (Hartree): -0.2771
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2866
Electronic spatial extent r2 (Bohr^2): 1052.1515
Zero-point vibrational energy (Hartree): 0.146269
Internal energy at 0 K (Hartree): -346.886411
Internal energy at 298.15 K (Hartree): -346.877908
Enthalpy at 298.15 K (Hartree): -346.876964
Free energy at 298.15 K (Hartree): -346.92005
Heat capacity at 298.15 K (cal/mol K): 29.086
Atomization energy at 0 K (kcal/mol): -1581.7387184671
Atomization energy at 298.15 K (kcal/mol): -1591.511543633
Atomization enthalpy at 298.15 K (kcal/mol): -1600.995714659
Atomization free energy at 298.15 K (kcal/mol): -1471.590808679