Molecule SMILES: CCC1OC11CCC1
Rotational constants A, B, C (GHz): 5.05952, 1.18322, 1.10212
Dipole moment mu (Debye): 1.7134
Isotropic polarizability alpha (Bohr^3): 75.88
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.3324
Electronic spatial extent r2 (Bohr^2): 1173.5121
Zero-point vibrational energy (Hartree): 0.176265
Internal energy at 0 K (Hartree): -348.984993
Internal energy at 298.15 K (Hartree): -348.976564
Enthalpy at 298.15 K (Hartree): -348.97562
Free energy at 298.15 K (Hartree): -349.018174
Heat capacity at 298.15 K (cal/mol K): 31.397
Atomization energy at 0 K (kcal/mol): -1876.084992606
Atomization energy at 298.15 K (kcal/mol): -1888.571166688
Atomization enthalpy at 298.15 K (kcal/mol): -1899.83369822
Atomization free energy at 298.15 K (kcal/mol): -1743.407627191