Molecule SMILES: C1C23CCCC12OCC3
Rotational constants A, B, C (GHz): 3.05092, 1.64451, 1.38845
Dipole moment mu (Debye): 1.3321
Isotropic polarizability alpha (Bohr^3): 80.55
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): 0.0822
HOMO-LUMO gap (Hartree): 0.3025
Electronic spatial extent r2 (Bohr^2): 1020.8064
Zero-point vibrational energy (Hartree): 0.185917
Internal energy at 0 K (Hartree): -387.095791
Internal energy at 298.15 K (Hartree): -387.088561
Enthalpy at 298.15 K (Hartree): -387.087617
Free energy at 298.15 K (Hartree): -387.126936
Heat capacity at 298.15 K (cal/mol K): 30.424
Atomization energy at 0 K (kcal/mol): -2041.7636838401
Atomization energy at 298.15 K (kcal/mol): -2055.8914214661
Atomization enthalpy at 298.15 K (kcal/mol): -2067.746321494
Atomization free energy at 298.15 K (kcal/mol): -1898.6815916961