Molecule SMILES: CCC12CC3OC1C2O3
Rotational constants A, B, C (GHz): 3.55911, 1.33614, 1.29875
Dipole moment mu (Debye): 2.013
Isotropic polarizability alpha (Bohr^3): 72.7
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0893
HOMO-LUMO gap (Hartree): 0.325
Electronic spatial extent r2 (Bohr^2): 1067.1525
Zero-point vibrational energy (Hartree): 0.160897
Internal energy at 0 K (Hartree): -423.018855
Internal energy at 298.15 K (Hartree): -423.01149
Enthalpy at 298.15 K (Hartree): -423.010546
Free energy at 298.15 K (Hartree): -423.050791
Heat capacity at 298.15 K (cal/mol K): 29.422
Atomization energy at 0 K (kcal/mol): -1857.152418567
Atomization energy at 298.15 K (kcal/mol): -1869.417709481
Atomization enthalpy at 298.15 K (kcal/mol): -1880.086617499
Atomization free energy at 298.15 K (kcal/mol): -1727.6816241421