Molecule SMILES: OC1CCCCCOC1
Rotational constants A, B, C (GHz): 2.13259, 1.4201, 0.97965
Dipole moment mu (Debye): 0.9924
Isotropic polarizability alpha (Bohr^3): 81.18
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.3164
Electronic spatial extent r2 (Bohr^2): 1284.1505
Zero-point vibrational energy (Hartree): 0.207669
Internal energy at 0 K (Hartree): -425.419468
Internal energy at 298.15 K (Hartree): -425.410441
Enthalpy at 298.15 K (Hartree): -425.409497
Free energy at 298.15 K (Hartree): -425.452874
Heat capacity at 298.15 K (cal/mol K): 35.489
Atomization energy at 0 K (kcal/mol): -2107.8554417561
Atomization energy at 298.15 K (kcal/mol): -2122.632023688
Atomization enthalpy at 298.15 K (kcal/mol): -2135.672915726
Atomization free energy at 298.15 K (kcal/mol): -1952.565162017