Molecule SMILES: CC1(O)CC(=O)CC=C1
Rotational constants A, B, C (GHz): 2.53476, 1.45499, 1.14621
Dipole moment mu (Debye): 3.9691
Isotropic polarizability alpha (Bohr^3): 77.48
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 1133.0298
Zero-point vibrational energy (Hartree): 0.157782
Internal energy at 0 K (Hartree): -423.062265
Internal energy at 298.15 K (Hartree): -423.053319
Enthalpy at 298.15 K (Hartree): -423.052375
Free energy at 298.15 K (Hartree): -423.095817
Heat capacity at 298.15 K (cal/mol K): 34.248
Atomization energy at 0 K (kcal/mol): -1884.3925842571
Atomization energy at 298.15 K (kcal/mol): -1895.665783442
Atomization enthalpy at 298.15 K (kcal/mol): -1906.33469146
Atomization free energy at 298.15 K (kcal/mol): -1755.9358443761