Molecule SMILES: CC(C)(CC1CC1)OC
Rotational constants A, B, C (GHz): 2.76105, 0.9414, 0.89752
Dipole moment mu (Debye): 1.0495
Isotropic polarizability alpha (Bohr^3): 89.39
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.3251
Electronic spatial extent r2 (Bohr^2): 1513.0361
Zero-point vibrational energy (Hartree): 0.226167
Internal energy at 0 K (Hartree): -389.475648
Internal energy at 298.15 K (Hartree): -389.464622
Enthalpy at 298.15 K (Hartree): -389.463677
Free energy at 298.15 K (Hartree): -389.511835
Heat capacity at 298.15 K (cal/mol K): 41.055
Atomization energy at 0 K (kcal/mol): -2279.442130225
Atomization energy at 298.15 K (kcal/mol): -2294.7420546631
Atomization enthalpy at 298.15 K (kcal/mol): -2308.968311202
Atomization free energy at 298.15 K (kcal/mol): -2112.7820149151