Molecule SMILES: OC12C3C=CC1C(=O)C23
Rotational constants A, B, C (GHz): 2.39984, 1.97347, 1.49359
Dipole moment mu (Debye): 4.0347
Isotropic polarizability alpha (Bohr^3): 69.51
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): -0.0161
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 904.4509
Zero-point vibrational energy (Hartree): 0.112938
Internal energy at 0 K (Hartree): -420.608276
Internal energy at 298.15 K (Hartree): -420.601424
Enthalpy at 298.15 K (Hartree): -420.60048
Free energy at 298.15 K (Hartree): -420.639254
Heat capacity at 298.15 K (cal/mol K): 27.81
Atomization energy at 0 K (kcal/mol): -1600.1956406841
Atomization energy at 298.15 K (kcal/mol): -1609.2286327391
Atomization enthalpy at 298.15 K (kcal/mol): -1617.525556737
Atomization free energy at 298.15 K (kcal/mol): -1496.865616181