Molecule SMILES: C1C2COCC3CC2C13
Rotational constants A, B, C (GHz): 2.36903, 2.07754, 1.67874
Dipole moment mu (Debye): 1.2565
Isotropic polarizability alpha (Bohr^3): 80.66
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.317
Electronic spatial extent r2 (Bohr^2): 934.4012
Zero-point vibrational energy (Hartree): 0.186677
Internal energy at 0 K (Hartree): -387.058017
Internal energy at 298.15 K (Hartree): -387.051247
Enthalpy at 298.15 K (Hartree): -387.050303
Free energy at 298.15 K (Hartree): -387.088689
Heat capacity at 298.15 K (cal/mol K): 29.019
Atomization energy at 0 K (kcal/mol): -2018.0601588741
Atomization energy at 298.15 K (kcal/mol): -2032.47655064
Atomization enthalpy at 298.15 K (kcal/mol): -2044.331450668
Atomization free energy at 298.15 K (kcal/mol): -1874.681254973