Molecule SMILES: C1C23CCC12OCCC3
Rotational constants A, B, C (GHz): 2.70771, 1.73702, 1.43089
Dipole moment mu (Debye): 1.5044
Isotropic polarizability alpha (Bohr^3): 81.15
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0832
HOMO-LUMO gap (Hartree): 0.3112
Electronic spatial extent r2 (Bohr^2): 1013.7476
Zero-point vibrational energy (Hartree): 0.185201
Internal energy at 0 K (Hartree): -387.066639
Internal energy at 298.15 K (Hartree): -387.059256
Enthalpy at 298.15 K (Hartree): -387.058312
Free energy at 298.15 K (Hartree): -387.097963
Heat capacity at 298.15 K (cal/mol K): 30.915
Atomization energy at 0 K (kcal/mol): -2023.4705414721
Atomization energy at 298.15 K (kcal/mol): -2037.5022702211
Atomization enthalpy at 298.15 K (kcal/mol): -2049.357170249
Atomization free energy at 298.15 K (kcal/mol): -1880.5007734391