Molecule SMILES: CCCC(C)C1COC1
Rotational constants A, B, C (GHz): 3.14906, 0.76425, 0.65101
Dipole moment mu (Debye): 1.9998
Isotropic polarizability alpha (Bohr^3): 89.05
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.3146
Electronic spatial extent r2 (Bohr^2): 1813.3985
Zero-point vibrational energy (Hartree): 0.227998
Internal energy at 0 K (Hartree): -389.479339
Internal energy at 298.15 K (Hartree): -389.468639
Enthalpy at 298.15 K (Hartree): -389.467695
Free energy at 298.15 K (Hartree): -389.515949
Heat capacity at 298.15 K (cal/mol K): 38.606
Atomization energy at 0 K (kcal/mol): -2281.758265944
Atomization energy at 298.15 K (kcal/mol): -2297.2627583161
Atomization enthalpy at 298.15 K (kcal/mol): -2311.489642364
Atomization free energy at 298.15 K (kcal/mol): -2115.363586941