Molecule SMILES: CC(C)OCC(C)CO
Rotational constants A, B, C (GHz): 3.75101, 0.64388, 0.57518
Dipole moment mu (Debye): 2.2106
Isotropic polarizability alpha (Bohr^3): 86.93
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.3235
Electronic spatial extent r2 (Bohr^2): 2012.5273
Zero-point vibrational energy (Hartree): 0.225212
Internal energy at 0 K (Hartree): -426.626092
Internal energy at 298.15 K (Hartree): -426.614056
Enthalpy at 298.15 K (Hartree): -426.613112
Free energy at 298.15 K (Hartree): -426.66443
Heat capacity at 298.15 K (cal/mol K): 42.557
Atomization energy at 0 K (kcal/mol): -2237.1712414581
Atomization energy at 298.15 K (kcal/mol): -2251.836754297
Atomization enthalpy at 298.15 K (kcal/mol): -2266.063638345
Atomization free energy at 298.15 K (kcal/mol): -2071.604874335