Molecule SMILES: CC(O)C(C)C(C)=O
Rotational constants A, B, C (GHz): 2.61376, 1.59139, 1.39627
Dipole moment mu (Debye): 3.441
Isotropic polarizability alpha (Bohr^3): 71.13
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 1041.4919
Zero-point vibrational energy (Hartree): 0.174176
Internal energy at 0 K (Hartree): -386.172405
Internal energy at 298.15 K (Hartree): -386.162618
Enthalpy at 298.15 K (Hartree): -386.161674
Free energy at 298.15 K (Hartree): -386.206727
Heat capacity at 298.15 K (cal/mol K): 35.434
Atomization energy at 0 K (kcal/mol): -1857.0118565511
Atomization energy at 298.15 K (kcal/mol): -1868.645245902
Atomization enthalpy at 298.15 K (kcal/mol): -1879.907777434
Atomization free energy at 298.15 K (kcal/mol): -1724.794455233