Molecule SMILES: CC12COC3CC1C23C
Rotational constants A, B, C (GHz): 2.20368, 1.86984, 1.52874
Dipole moment mu (Debye): 1.708
Isotropic polarizability alpha (Bohr^3): 81.69
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0865
HOMO-LUMO gap (Hartree): 0.3175
Electronic spatial extent r2 (Bohr^2): 1020.2939
Zero-point vibrational energy (Hartree): 0.183186
Internal energy at 0 K (Hartree): -387.074517
Internal energy at 298.15 K (Hartree): -387.066235
Enthalpy at 298.15 K (Hartree): -387.065291
Free energy at 298.15 K (Hartree): -387.10669
Heat capacity at 298.15 K (cal/mol K): 32.887
Atomization energy at 0 K (kcal/mol): -2028.4140573741
Atomization energy at 298.15 K (kcal/mol): -2041.881655532
Atomization enthalpy at 298.15 K (kcal/mol): -2053.73655556
Atomization free energy at 298.15 K (kcal/mol): -1885.977044482