Molecule SMILES: COC(C)C(O)C(C)=O
Rotational constants A, B, C (GHz): 2.11617, 1.26307, 1.00032
Dipole moment mu (Debye): 3.5793
Isotropic polarizability alpha (Bohr^3): 75.67
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.2372
Electronic spatial extent r2 (Bohr^2): 1314.1073
Zero-point vibrational energy (Hartree): 0.178072
Internal energy at 0 K (Hartree): -461.375564
Internal energy at 298.15 K (Hartree): -461.364529
Enthalpy at 298.15 K (Hartree): -461.363585
Free energy at 298.15 K (Hartree): -461.412036
Heat capacity at 298.15 K (cal/mol K): 38.92
Atomization energy at 0 K (kcal/mol): -1943.9720537711
Atomization energy at 298.15 K (kcal/mol): -1955.710864634
Atomization enthalpy at 298.15 K (kcal/mol): -1967.565764662
Atomization free energy at 298.15 K (kcal/mol): -1803.720654726