Molecule SMILES: CC(C)OC1CCCC1
Rotational constants A, B, C (GHz): 3.59023, 0.8648, 0.74335
Dipole moment mu (Debye): 0.9593
Isotropic polarizability alpha (Bohr^3): 89.74
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3153
Electronic spatial extent r2 (Bohr^2): 1647.7986
Zero-point vibrational energy (Hartree): 0.228574
Internal energy at 0 K (Hartree): -389.51151
Internal energy at 298.15 K (Hartree): -389.501089
Enthalpy at 298.15 K (Hartree): -389.500145
Free energy at 298.15 K (Hartree): -389.54882
Heat capacity at 298.15 K (cal/mol K): 38.252
Atomization energy at 0 K (kcal/mol): -2301.945857983
Atomization energy at 298.15 K (kcal/mol): -2317.625425366
Atomization enthalpy at 298.15 K (kcal/mol): -2331.852309414
Atomization free energy at 298.15 K (kcal/mol): -2135.99043528