Molecule SMILES: OC12CC(C3OC13)C2=O
Rotational constants A, B, C (GHz): 2.66448, 1.87284, 1.46573
Dipole moment mu (Debye): 0.877
Isotropic polarizability alpha (Bohr^3): 63.87
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 895.1668
Zero-point vibrational energy (Hartree): 0.112491
Internal energy at 0 K (Hartree): -457.724714
Internal energy at 298.15 K (Hartree): -457.717717
Enthalpy at 298.15 K (Hartree): -457.716772
Free energy at 298.15 K (Hartree): -457.755952
Heat capacity at 298.15 K (cal/mol K): 27.822
Atomization energy at 0 K (kcal/mol): -1536.5856808631
Atomization energy at 298.15 K (kcal/mol): -1545.527056604
Atomization enthalpy at 298.15 K (kcal/mol): -1553.823353093
Atomization free energy at 298.15 K (kcal/mol): -1433.162785028