Molecule SMILES: OC12C3C4C3C(=O)C1C24
Rotational constants A, B, C (GHz): 3.12514, 1.7252, 1.43248
Dipole moment mu (Debye): 2.5032
Isotropic polarizability alpha (Bohr^3): 67.73
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): -0.0123
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 903.5681
Zero-point vibrational energy (Hartree): 0.113178
Internal energy at 0 K (Hartree): -420.588302
Internal energy at 298.15 K (Hartree): -420.581762
Enthalpy at 298.15 K (Hartree): -420.580817
Free energy at 298.15 K (Hartree): -420.618954
Heat capacity at 298.15 K (cal/mol K): 27.03
Atomization energy at 0 K (kcal/mol): -1587.6617759181
Atomization energy at 298.15 K (kcal/mol): -1596.8905507811
Atomization enthalpy at 298.15 K (kcal/mol): -1605.18684727
Atomization free energy at 298.15 K (kcal/mol): -1484.127183481