Molecule SMILES: CC1OC(=O)C=CC=C1
Rotational constants A, B, C (GHz): 2.36321, 1.71186, 1.22686
Dipole moment mu (Debye): 4.696
Isotropic polarizability alpha (Bohr^3): 77.99
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.071
HOMO-LUMO gap (Hartree): 0.1767
Electronic spatial extent r2 (Bohr^2): 1047.8389
Zero-point vibrational energy (Hartree): 0.136821
Internal energy at 0 K (Hartree): -421.866478
Internal energy at 298.15 K (Hartree): -421.858543
Enthalpy at 298.15 K (Hartree): -421.857599
Free energy at 298.15 K (Hartree): -421.899015
Heat capacity at 298.15 K (cal/mol K): 30.226
Atomization energy at 0 K (kcal/mol): -1761.877099588
Atomization energy at 298.15 K (kcal/mol): -1772.0076048841
Atomization enthalpy at 298.15 K (kcal/mol): -1781.490520892
Atomization free energy at 298.15 K (kcal/mol): -1646.154399844