Molecule SMILES: OC12CC3OC1C(=O)C23
Rotational constants A, B, C (GHz): 2.62251, 1.98197, 1.48169
Dipole moment mu (Debye): 3.5451
Isotropic polarizability alpha (Bohr^3): 64.46
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.207
Electronic spatial extent r2 (Bohr^2): 885.296
Zero-point vibrational energy (Hartree): 0.112695
Internal energy at 0 K (Hartree): -457.718339
Internal energy at 298.15 K (Hartree): -457.711513
Enthalpy at 298.15 K (Hartree): -457.710569
Free energy at 298.15 K (Hartree): -457.749352
Heat capacity at 298.15 K (cal/mol K): 27.404
Atomization energy at 0 K (kcal/mol): -1532.5853109881
Atomization energy at 298.15 K (kcal/mol): -1541.6339907681
Atomization enthalpy at 298.15 K (kcal/mol): -1549.9309147661
Atomization free energy at 298.15 K (kcal/mol): -1429.021225628