Molecule SMILES: CCC1CC1C(C)OC
Rotational constants A, B, C (GHz): 2.44489, 1.02228, 0.81114
Dipole moment mu (Debye): 1.213
Isotropic polarizability alpha (Bohr^3): 90.29
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.3264
Electronic spatial extent r2 (Bohr^2): 1569.9889
Zero-point vibrational energy (Hartree): 0.226759
Internal energy at 0 K (Hartree): -389.475495
Internal energy at 298.15 K (Hartree): -389.464293
Enthalpy at 298.15 K (Hartree): -389.463349
Free energy at 298.15 K (Hartree): -389.512569
Heat capacity at 298.15 K (cal/mol K): 40.446
Atomization energy at 0 K (kcal/mol): -2279.3461213481
Atomization energy at 298.15 K (kcal/mol): -2294.5356042021
Atomization enthalpy at 298.15 K (kcal/mol): -2308.76248825
Atomization free energy at 298.15 K (kcal/mol): -2113.2426065211