Molecule SMILES: OC12CC3(C=O)C1OC23
Rotational constants A, B, C (GHz): 3.649, 1.33348, 1.1
Dipole moment mu (Debye): 2.4605
Isotropic polarizability alpha (Bohr^3): 66.7
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.2037
Electronic spatial extent r2 (Bohr^2): 1054.5935
Zero-point vibrational energy (Hartree): 0.11029
Internal energy at 0 K (Hartree): -457.668205
Internal energy at 298.15 K (Hartree): -457.660499
Enthalpy at 298.15 K (Hartree): -457.659555
Free energy at 298.15 K (Hartree): -457.700541
Heat capacity at 298.15 K (cal/mol K): 29.008
Atomization energy at 0 K (kcal/mol): -1501.1257747821
Atomization energy at 298.15 K (kcal/mol): -1509.6222466421
Atomization enthalpy at 298.15 K (kcal/mol): -1517.9191706401
Atomization free energy at 298.15 K (kcal/mol): -1398.391883829