Molecule SMILES: CC(O)C1CC(=O)C=C1
Rotational constants A, B, C (GHz): 3.71683, 1.01183, 0.94115
Dipole moment mu (Debye): 4.9695
Isotropic polarizability alpha (Bohr^3): 78.56
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): -0.0382
HOMO-LUMO gap (Hartree): 0.1925
Electronic spatial extent r2 (Bohr^2): 1304.5687
Zero-point vibrational energy (Hartree): 0.158527
Internal energy at 0 K (Hartree): -423.063121
Internal energy at 298.15 K (Hartree): -423.054113
Enthalpy at 298.15 K (Hartree): -423.053168
Free energy at 298.15 K (Hartree): -423.097262
Heat capacity at 298.15 K (cal/mol K): 33.601
Atomization energy at 0 K (kcal/mol): -1884.9297319611
Atomization energy at 298.15 K (kcal/mol): -1896.1640255881
Atomization enthalpy at 298.15 K (kcal/mol): -1906.832306097
Atomization free energy at 298.15 K (kcal/mol): -1756.8425948811