Molecule SMILES: CCC(COC)C(C)O
Rotational constants A, B, C (GHz): 1.71175, 1.06338, 0.78309
Dipole moment mu (Debye): 1.5963
Isotropic polarizability alpha (Bohr^3): 86.62
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.3133
Electronic spatial extent r2 (Bohr^2): 1642.6989
Zero-point vibrational energy (Hartree): 0.225758
Internal energy at 0 K (Hartree): -426.620403
Internal energy at 298.15 K (Hartree): -426.608452
Enthalpy at 298.15 K (Hartree): -426.607508
Free energy at 298.15 K (Hartree): -426.658102
Heat capacity at 298.15 K (cal/mol K): 42.346
Atomization energy at 0 K (kcal/mol): -2233.6013427571
Atomization energy at 298.15 K (kcal/mol): -2248.320193861
Atomization enthalpy at 298.15 K (kcal/mol): -2262.547077909
Atomization free energy at 298.15 K (kcal/mol): -2067.633997383