Molecule SMILES: OC12C3CC(OC13)C2=O
Rotational constants A, B, C (GHz): 2.55572, 2.04586, 1.57547
Dipole moment mu (Debye): 2.1681
Isotropic polarizability alpha (Bohr^3): 63.45
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.2028
Electronic spatial extent r2 (Bohr^2): 865.4275
Zero-point vibrational energy (Hartree): 0.113397
Internal energy at 0 K (Hartree): -457.757679
Internal energy at 298.15 K (Hartree): -457.750784
Enthalpy at 298.15 K (Hartree): -457.74984
Free energy at 298.15 K (Hartree): -457.788842
Heat capacity at 298.15 K (cal/mol K): 27.235
Atomization energy at 0 K (kcal/mol): -1557.2715150481
Atomization energy at 298.15 K (kcal/mol): -1566.2768967071
Atomization enthalpy at 298.15 K (kcal/mol): -1574.5738207051
Atomization free energy at 298.15 K (kcal/mol): -1453.801556038