Molecule SMILES: CC(C)OCCO
Rotational constants A, B, C (GHz): 5.06464, 1.37057, 1.14452
Dipole moment mu (Debye): 2.3094
Isotropic polarizability alpha (Bohr^3): 64.84
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3337
Electronic spatial extent r2 (Bohr^2): 1066.9097
Zero-point vibrational energy (Hartree): 0.169552
Internal energy at 0 K (Hartree): -348.051405
Internal energy at 298.15 K (Hartree): -348.042453
Enthalpy at 298.15 K (Hartree): -348.041508
Free energy at 298.15 K (Hartree): -348.085275
Heat capacity at 298.15 K (cal/mol K): 31.621
Atomization energy at 0 K (kcal/mol): -1684.931318499
Atomization energy at 298.15 K (kcal/mol): -1696.1994976121
Atomization enthalpy at 298.15 K (kcal/mol): -1706.869033139
Atomization free energy at 298.15 K (kcal/mol): -1561.5574015181