Molecule SMILES: CCC(C)OCCCO
Rotational constants A, B, C (GHz): 3.09381, 0.58886, 0.51738
Dipole moment mu (Debye): 2.252
Isotropic polarizability alpha (Bohr^3): 87.15
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3258
Electronic spatial extent r2 (Bohr^2): 2205.4619
Zero-point vibrational energy (Hartree): 0.22572
Internal energy at 0 K (Hartree): -426.624231
Internal energy at 298.15 K (Hartree): -426.612185
Enthalpy at 298.15 K (Hartree): -426.61124
Free energy at 298.15 K (Hartree): -426.663085
Heat capacity at 298.15 K (cal/mol K): 41.92
Atomization energy at 0 K (kcal/mol): -2236.0034472091
Atomization energy at 298.15 K (kcal/mol): -2250.6626849581
Atomization enthalpy at 298.15 K (kcal/mol): -2264.8889414971
Atomization free energy at 298.15 K (kcal/mol): -2070.7608747301