Molecule SMILES: OC1CC(=O)CC=C1
Rotational constants A, B, C (GHz): 3.39072, 1.77721, 1.24551
Dipole moment mu (Debye): 3.1048
Isotropic polarizability alpha (Bohr^3): 66.48
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 943.6763
Zero-point vibrational energy (Hartree): 0.130551
Internal energy at 0 K (Hartree): -383.767858
Internal energy at 298.15 K (Hartree): -383.760353
Enthalpy at 298.15 K (Hartree): -383.759409
Free energy at 298.15 K (Hartree): -383.799874
Heat capacity at 298.15 K (cal/mol K): 28.1
Atomization energy at 0 K (kcal/mol): -1603.840212956
Atomization energy at 298.15 K (kcal/mol): -1613.351366869
Atomization enthalpy at 298.15 K (kcal/mol): -1622.241914381
Atomization free energy at 298.15 K (kcal/mol): -1496.917699428