Molecule SMILES: OC12CC3OC1C2C3=O
Rotational constants A, B, C (GHz): 2.9843, 1.66695, 1.48793
Dipole moment mu (Debye): 3.5449
Isotropic polarizability alpha (Bohr^3): 63.58
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 903.2895
Zero-point vibrational energy (Hartree): 0.113372
Internal energy at 0 K (Hartree): -457.758132
Internal energy at 298.15 K (Hartree): -457.751358
Enthalpy at 298.15 K (Hartree): -457.750414
Free energy at 298.15 K (Hartree): -457.789091
Heat capacity at 298.15 K (cal/mol K): 27.257
Atomization energy at 0 K (kcal/mol): -1557.5557766251
Atomization energy at 298.15 K (kcal/mol): -1566.637086873
Atomization enthalpy at 298.15 K (kcal/mol): -1574.934010871
Atomization free energy at 298.15 K (kcal/mol): -1453.957805779