Molecule SMILES: CCC(C)CC1COC1
Rotational constants A, B, C (GHz): 4.36616, 0.68663, 0.62488
Dipole moment mu (Debye): 2.0544
Isotropic polarizability alpha (Bohr^3): 89
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0691
HOMO-LUMO gap (Hartree): 0.3098
Electronic spatial extent r2 (Bohr^2): 1869.3519
Zero-point vibrational energy (Hartree): 0.22807
Internal energy at 0 K (Hartree): -389.477403
Internal energy at 298.15 K (Hartree): -389.466782
Enthalpy at 298.15 K (Hartree): -389.465838
Free energy at 298.15 K (Hartree): -389.513936
Heat capacity at 298.15 K (cal/mol K): 38.511
Atomization energy at 0 K (kcal/mol): -2280.54340852
Atomization energy at 298.15 K (kcal/mol): -2296.0974741031
Atomization enthalpy at 298.15 K (kcal/mol): -2310.324358151
Atomization free energy at 298.15 K (kcal/mol): -2114.1004113241