Molecule SMILES: CCC(CCO)C(C)C
Rotational constants A, B, C (GHz): 2.0693, 0.85866, 0.73515
Dipole moment mu (Debye): 1.2894
Isotropic polarizability alpha (Bohr^3): 92.42
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3368
Electronic spatial extent r2 (Bohr^2): 1750.0721
Zero-point vibrational energy (Hartree): 0.249741
Internal energy at 0 K (Hartree): -390.694111
Internal energy at 298.15 K (Hartree): -390.681983
Enthalpy at 298.15 K (Hartree): -390.681039
Free energy at 298.15 K (Hartree): -390.731657
Heat capacity at 298.15 K (cal/mol K): 44.054
Atomization energy at 0 K (kcal/mol): -2416.1870089781
Atomization energy at 298.15 K (kcal/mol): -2432.5725239861
Atomization enthalpy at 298.15 K (kcal/mol): -2447.985400044
Atomization free energy at 298.15 K (kcal/mol): -2237.008716627