Molecule SMILES: CCC(CC1CC1)OC
Rotational constants A, B, C (GHz): 2.75869, 0.87126, 0.74203
Dipole moment mu (Debye): 0.9186
Isotropic polarizability alpha (Bohr^3): 89.73
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0843
HOMO-LUMO gap (Hartree): 0.3247
Electronic spatial extent r2 (Bohr^2): 1676.6089
Zero-point vibrational energy (Hartree): 0.227019
Internal energy at 0 K (Hartree): -389.473986
Internal energy at 298.15 K (Hartree): -389.462885
Enthalpy at 298.15 K (Hartree): -389.461941
Free energy at 298.15 K (Hartree): -389.51123
Heat capacity at 298.15 K (cal/mol K): 39.945
Atomization energy at 0 K (kcal/mol): -2278.3992102671
Atomization energy at 298.15 K (kcal/mol): -2293.6520715301
Atomization enthalpy at 298.15 K (kcal/mol): -2307.878955578
Atomization free energy at 298.15 K (kcal/mol): -2112.4023719701