Molecule SMILES: OC1C=CC(=O)C11CO1
Rotational constants A, B, C (GHz): 2.31852, 1.93169, 1.1786
Dipole moment mu (Debye): 4.5565
Isotropic polarizability alpha (Bohr^3): 68.15
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0617
HOMO-LUMO gap (Hartree): 0.1809
Electronic spatial extent r2 (Bohr^2): 1001.0004
Zero-point vibrational energy (Hartree): 0.111781
Internal energy at 0 K (Hartree): -457.759022
Internal energy at 298.15 K (Hartree): -457.751129
Enthalpy at 298.15 K (Hartree): -457.750185
Free energy at 298.15 K (Hartree): -457.791662
Heat capacity at 298.15 K (cal/mol K): 29.311
Atomization energy at 0 K (kcal/mol): -1558.1142596351
Atomization energy at 298.15 K (kcal/mol): -1566.493387312
Atomization enthalpy at 298.15 K (kcal/mol): -1574.79031131
Atomization free energy at 298.15 K (kcal/mol): -1455.571131418