Molecule SMILES: CC12C=CC(=O)C1C2O
Rotational constants A, B, C (GHz): 2.45081, 1.5325, 1.33367
Dipole moment mu (Debye): 3.715
Isotropic polarizability alpha (Bohr^3): 75.05
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0601
HOMO-LUMO gap (Hartree): 0.1799
Electronic spatial extent r2 (Bohr^2): 1038.6053
Zero-point vibrational energy (Hartree): 0.13536
Internal energy at 0 K (Hartree): -421.841146
Internal energy at 298.15 K (Hartree): -421.833011
Enthalpy at 298.15 K (Hartree): -421.832067
Free energy at 298.15 K (Hartree): -421.873469
Heat capacity at 298.15 K (cal/mol K): 31.474
Atomization energy at 0 K (kcal/mol): -1745.9810416001
Atomization energy at 298.15 K (kcal/mol): -1755.9860450961
Atomization enthalpy at 298.15 K (kcal/mol): -1765.468961104
Atomization free energy at 298.15 K (kcal/mol): -1630.1240549301