Molecule SMILES: CC(C)CCCOC
Rotational constants A, B, C (GHz): 5.9807, 0.65124, 0.6112
Dipole moment mu (Debye): 0.9388
Isotropic polarizability alpha (Bohr^3): 83.52
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0843
HOMO-LUMO gap (Hartree): 0.3339
Electronic spatial extent r2 (Bohr^2): 1919.5747
Zero-point vibrational energy (Hartree): 0.221086
Internal energy at 0 K (Hartree): -351.407679
Internal energy at 298.15 K (Hartree): -351.396826
Enthalpy at 298.15 K (Hartree): -351.395882
Free energy at 298.15 K (Hartree): -351.444251
Heat capacity at 298.15 K (cal/mol K): 37.98
Atomization energy at 0 K (kcal/mol): -2140.639021952
Atomization energy at 298.15 K (kcal/mol): -2155.158325194
Atomization enthalpy at 298.15 K (kcal/mol): -2168.792840746
Atomization free energy at 298.15 K (kcal/mol): -1983.347616012