Molecule SMILES: OC1CC11OC(=O)C=C1
Rotational constants A, B, C (GHz): 3.33359, 1.32272, 1.08947
Dipole moment mu (Debye): 4.1735
Isotropic polarizability alpha (Bohr^3): 70.81
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): -0.053
HOMO-LUMO gap (Hartree): 0.2019
Electronic spatial extent r2 (Bohr^2): 1084.3402
Zero-point vibrational energy (Hartree): 0.112061
Internal energy at 0 K (Hartree): -457.787792
Internal energy at 298.15 K (Hartree): -457.780204
Enthalpy at 298.15 K (Hartree): -457.779259
Free energy at 298.15 K (Hartree): -457.819901
Heat capacity at 298.15 K (cal/mol K): 29.08
Atomization energy at 0 K (kcal/mol): -1576.1676935651
Atomization energy at 298.15 K (kcal/mol): -1584.738211487
Atomization enthalpy at 298.15 K (kcal/mol): -1593.034507976
Atomization free energy at 298.15 K (kcal/mol): -1473.291358069