Molecule SMILES: COC(=O)C(C)CC=O
Rotational constants A, B, C (GHz): 4.26088, 0.75939, 0.68087
Dipole moment mu (Debye): 3.5525
Isotropic polarizability alpha (Bohr^3): 73.58
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 1634.0337
Zero-point vibrational energy (Hartree): 0.155419
Internal energy at 0 K (Hartree): -460.20912
Internal energy at 298.15 K (Hartree): -460.198423
Enthalpy at 298.15 K (Hartree): -460.197479
Free energy at 298.15 K (Hartree): -460.246906
Heat capacity at 298.15 K (cal/mol K): 35.773
Atomization energy at 0 K (kcal/mol): -1839.8695656891
Atomization energy at 298.15 K (kcal/mol): -1850.043369106
Atomization enthalpy at 298.15 K (kcal/mol): -1860.712277124
Atomization free energy at 298.15 K (kcal/mol): -1713.813675242