Molecule SMILES: CC12OC(CC=C1)C2=O
Rotational constants A, B, C (GHz): 2.38171, 1.87222, 1.49639
Dipole moment mu (Debye): 2.1053
Isotropic polarizability alpha (Bohr^3): 73.34
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 958.576
Zero-point vibrational energy (Hartree): 0.135653
Internal energy at 0 K (Hartree): -421.832801
Internal energy at 298.15 K (Hartree): -421.825099
Enthalpy at 298.15 K (Hartree): -421.824154
Free energy at 298.15 K (Hartree): -421.864665
Heat capacity at 298.15 K (cal/mol K): 29.982
Atomization energy at 0 K (kcal/mol): -1740.7444789951
Atomization energy at 298.15 K (kcal/mol): -1751.0211938881
Atomization enthalpy at 298.15 K (kcal/mol): -1760.503482387
Atomization free energy at 298.15 K (kcal/mol): -1624.599465694