Molecule SMILES: CC(C)OC(C)C(C)C
Rotational constants A, B, C (GHz): 2.50862, 0.92802, 0.78703
Dipole moment mu (Debye): 0.9438
Isotropic polarizability alpha (Bohr^3): 93.21
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3221
Electronic spatial extent r2 (Bohr^2): 1660.6538
Zero-point vibrational energy (Hartree): 0.24814
Internal energy at 0 K (Hartree): -390.707835
Internal energy at 298.15 K (Hartree): -390.695699
Enthalpy at 298.15 K (Hartree): -390.694755
Free energy at 298.15 K (Hartree): -390.745379
Heat capacity at 298.15 K (cal/mol K): 44.599
Atomization energy at 0 K (kcal/mol): -2424.798942494
Atomization energy at 298.15 K (kcal/mol): -2441.17943743
Atomization enthalpy at 298.15 K (kcal/mol): -2456.592313488
Atomization free energy at 298.15 K (kcal/mol): -2245.619395125