Molecule SMILES: OC12CC3OC(CC13)C2
Rotational constants A, B, C (GHz): 2.82093, 1.87662, 1.64352
Dipole moment mu (Debye): 1.0254
Isotropic polarizability alpha (Bohr^3): 73.33
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.3191
Electronic spatial extent r2 (Bohr^2): 901.8004
Zero-point vibrational energy (Hartree): 0.16201
Internal energy at 0 K (Hartree): -423.030247
Internal energy at 298.15 K (Hartree): -423.023516
Enthalpy at 298.15 K (Hartree): -423.022572
Free energy at 298.15 K (Hartree): -423.060802
Heat capacity at 298.15 K (cal/mol K): 28.946
Atomization energy at 0 K (kcal/mol): -1864.301001095
Atomization energy at 298.15 K (kcal/mol): -1876.964132715
Atomization enthalpy at 298.15 K (kcal/mol): -1887.6330407331
Atomization free energy at 298.15 K (kcal/mol): -1733.963616741