Molecule SMILES: CC(O)C(C)CC=O
Rotational constants A, B, C (GHz): 3.38844, 1.10713, 1.00197
Dipole moment mu (Debye): 4.1929
Isotropic polarizability alpha (Bohr^3): 72.28
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0154
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1243.7786
Zero-point vibrational energy (Hartree): 0.173377
Internal energy at 0 K (Hartree): -386.154725
Internal energy at 298.15 K (Hartree): -386.144621
Enthalpy at 298.15 K (Hartree): -386.143677
Free energy at 298.15 K (Hartree): -386.190254
Heat capacity at 298.15 K (cal/mol K): 35.488
Atomization energy at 0 K (kcal/mol): -1845.917497431
Atomization energy at 298.15 K (kcal/mol): -1857.351966429
Atomization enthalpy at 298.15 K (kcal/mol): -1868.614497961
Atomization free energy at 298.15 K (kcal/mol): -1714.457499476