Molecule SMILES: OC12CC3C(OC13)C2=O
Rotational constants A, B, C (GHz): 2.4727, 2.08087, 1.66272
Dipole moment mu (Debye): 2.6239
Isotropic polarizability alpha (Bohr^3): 63.67
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.2052
Electronic spatial extent r2 (Bohr^2): 851.8275
Zero-point vibrational energy (Hartree): 0.113084
Internal energy at 0 K (Hartree): -457.721117
Internal energy at 298.15 K (Hartree): -457.714415
Enthalpy at 298.15 K (Hartree): -457.713471
Free energy at 298.15 K (Hartree): -457.751927
Heat capacity at 298.15 K (cal/mol K): 27.025
Atomization energy at 0 K (kcal/mol): -1534.3285309901
Atomization energy at 298.15 K (kcal/mol): -1543.455021886
Atomization enthalpy at 298.15 K (kcal/mol): -1551.751945884
Atomization free energy at 298.15 K (kcal/mol): -1430.6370613031