Molecule SMILES: COCC1CC(C)C1=O
Rotational constants A, B, C (GHz): 3.43229, 0.82351, 0.72621
Dipole moment mu (Debye): 1.889
Isotropic polarizability alpha (Bohr^3): 80.85
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1636.4186
Zero-point vibrational energy (Hartree): 0.180085
Internal energy at 0 K (Hartree): -424.228145
Internal energy at 298.15 K (Hartree): -424.217911
Enthalpy at 298.15 K (Hartree): -424.216967
Free energy at 298.15 K (Hartree): -424.26441
Heat capacity at 298.15 K (cal/mol K): 35.921
Atomization energy at 0 K (kcal/mol): -1988.1411572631
Atomization energy at 298.15 K (kcal/mol): -2000.3832303441
Atomization enthalpy at 298.15 K (kcal/mol): -2012.238130372
Atomization free energy at 298.15 K (kcal/mol): -1848.0158875271