Molecule SMILES: CCC(CC)OC(C)C
Rotational constants A, B, C (GHz): 1.80654, 1.03861, 0.78134
Dipole moment mu (Debye): 0.9956
Isotropic polarizability alpha (Bohr^3): 93.32
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0827
HOMO-LUMO gap (Hartree): 0.3235
Electronic spatial extent r2 (Bohr^2): 1686.5581
Zero-point vibrational energy (Hartree): 0.248637
Internal energy at 0 K (Hartree): -390.707175
Internal energy at 298.15 K (Hartree): -390.695003
Enthalpy at 298.15 K (Hartree): -390.694059
Free energy at 298.15 K (Hartree): -390.74509
Heat capacity at 298.15 K (cal/mol K): 44.01
Atomization energy at 0 K (kcal/mol): -2424.3847865541
Atomization energy at 298.15 K (kcal/mol): -2440.7426911661
Atomization enthalpy at 298.15 K (kcal/mol): -2456.155567224
Atomization free energy at 298.15 K (kcal/mol): -2245.4380450241