Molecule SMILES: CC1CC2OC3CC1C23
Rotational constants A, B, C (GHz): 2.84535, 1.68908, 1.39089
Dipole moment mu (Debye): 1.7842
Isotropic polarizability alpha (Bohr^3): 80.29
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.3107
Electronic spatial extent r2 (Bohr^2): 1021.4589
Zero-point vibrational energy (Hartree): 0.185085
Internal energy at 0 K (Hartree): -387.076299
Internal energy at 298.15 K (Hartree): -387.068914
Enthalpy at 298.15 K (Hartree): -387.06797
Free energy at 298.15 K (Hartree): -387.108106
Heat capacity at 298.15 K (cal/mol K): 30.31
Atomization energy at 0 K (kcal/mol): -2029.5322784121
Atomization energy at 298.15 K (kcal/mol): -2043.5627521431
Atomization enthalpy at 298.15 K (kcal/mol): -2055.417652171
Atomization free energy at 298.15 K (kcal/mol): -1886.8655972261