Molecule SMILES: CC(C)C(C)OCCO
Rotational constants A, B, C (GHz): 2.57194, 0.89447, 0.70003
Dipole moment mu (Debye): 2.229
Isotropic polarizability alpha (Bohr^3): 86.53
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.3268
Electronic spatial extent r2 (Bohr^2): 1701.9328
Zero-point vibrational energy (Hartree): 0.225887
Internal energy at 0 K (Hartree): -426.626859
Internal energy at 298.15 K (Hartree): -426.615161
Enthalpy at 298.15 K (Hartree): -426.614217
Free energy at 298.15 K (Hartree): -426.664744
Heat capacity at 298.15 K (cal/mol K): 42.093
Atomization energy at 0 K (kcal/mol): -2237.6525408611
Atomization energy at 298.15 K (kcal/mol): -2252.5301517421
Atomization enthalpy at 298.15 K (kcal/mol): -2266.75703579
Atomization free energy at 298.15 K (kcal/mol): -2071.801912161