Molecule SMILES: CC(C)OC(C)C=O
Rotational constants A, B, C (GHz): 3.8445, 1.06026, 0.96279
Dipole moment mu (Debye): 2.9979
Isotropic polarizability alpha (Bohr^3): 72.53
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1290.8825
Zero-point vibrational energy (Hartree): 0.172438
Internal energy at 0 K (Hartree): -386.152639
Internal energy at 298.15 K (Hartree): -386.142438
Enthalpy at 298.15 K (Hartree): -386.141494
Free energy at 298.15 K (Hartree): -386.188612
Heat capacity at 298.15 K (cal/mol K): 35.46
Atomization energy at 0 K (kcal/mol): -1844.6085136571
Atomization energy at 298.15 K (kcal/mol): -1855.982114282
Atomization enthalpy at 298.15 K (kcal/mol): -1867.244645814
Atomization free energy at 298.15 K (kcal/mol): -1713.427129698