Molecule SMILES: OCC12CC3OC(C1)C23
Rotational constants A, B, C (GHz): 3.70193, 1.32071, 1.20164
Dipole moment mu (Debye): 2.9764
Isotropic polarizability alpha (Bohr^3): 74.55
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.3008
Electronic spatial extent r2 (Bohr^2): 1074.4732
Zero-point vibrational energy (Hartree): 0.159918
Internal energy at 0 K (Hartree): -422.968506
Internal energy at 298.15 K (Hartree): -422.960866
Enthalpy at 298.15 K (Hartree): -422.959922
Free energy at 298.15 K (Hartree): -423.000622
Heat capacity at 298.15 K (cal/mol K): 30.28
Atomization energy at 0 K (kcal/mol): -1825.557967926
Atomization energy at 298.15 K (kcal/mol): -1837.650693865
Atomization enthalpy at 298.15 K (kcal/mol): -1848.319601883
Atomization free energy at 298.15 K (kcal/mol): -1696.2001251211