Molecule SMILES: CCC(C)OCC(C)O
Rotational constants A, B, C (GHz): 2.50429, 0.81187, 0.6538
Dipole moment mu (Debye): 1.6675
Isotropic polarizability alpha (Bohr^3): 86.41
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.327
Electronic spatial extent r2 (Bohr^2): 1814.0164
Zero-point vibrational energy (Hartree): 0.225144
Internal energy at 0 K (Hartree): -426.630896
Internal energy at 298.15 K (Hartree): -426.618931
Enthalpy at 298.15 K (Hartree): -426.617987
Free energy at 298.15 K (Hartree): -426.669303
Heat capacity at 298.15 K (cal/mol K): 42.67
Atomization energy at 0 K (kcal/mol): -2240.1857946941
Atomization energy at 298.15 K (kcal/mol): -2254.895860672
Atomization enthalpy at 298.15 K (kcal/mol): -2269.1227447201
Atomization free energy at 298.15 K (kcal/mol): -2074.662725692