Molecule SMILES: OC12CC3C(OC1=O)C23
Rotational constants A, B, C (GHz): 2.67586, 2.09575, 1.48984
Dipole moment mu (Debye): 3.2548
Isotropic polarizability alpha (Bohr^3): 63.41
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): -0.0007
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 869.7849
Zero-point vibrational energy (Hartree): 0.113711
Internal energy at 0 K (Hartree): -457.76702
Internal energy at 298.15 K (Hartree): -457.760404
Enthalpy at 298.15 K (Hartree): -457.75946
Free energy at 298.15 K (Hartree): -457.797729
Heat capacity at 298.15 K (cal/mol K): 26.907
Atomization energy at 0 K (kcal/mol): -1563.1330766171
Atomization energy at 298.15 K (kcal/mol): -1572.313533287
Atomization enthalpy at 298.15 K (kcal/mol): -1580.610457285
Atomization free energy at 298.15 K (kcal/mol): -1459.3782285211