Molecule SMILES: CC(C)(CCO)CCO
Rotational constants A, B, C (GHz): 3.11732, 0.67531, 0.64029
Dipole moment mu (Debye): 2.5975
Isotropic polarizability alpha (Bohr^3): 85.61
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.3304
Electronic spatial extent r2 (Bohr^2): 1863.6808
Zero-point vibrational energy (Hartree): 0.225858
Internal energy at 0 K (Hartree): -426.618127
Internal energy at 298.15 K (Hartree): -426.60602
Enthalpy at 298.15 K (Hartree): -426.605076
Free energy at 298.15 K (Hartree): -426.656774
Heat capacity at 298.15 K (cal/mol K): 43.174
Atomization energy at 0 K (kcal/mol): -2232.1731322731
Atomization energy at 298.15 K (kcal/mol): -2246.7940919731
Atomization enthalpy at 298.15 K (kcal/mol): -2261.020976021
Atomization free energy at 298.15 K (kcal/mol): -2066.800665431