Molecule SMILES: CC1OCCCCCO1
Rotational constants A, B, C (GHz): 2.43305, 1.46794, 1.038
Dipole moment mu (Debye): 0.6129
Isotropic polarizability alpha (Bohr^3): 82.07
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0913
HOMO-LUMO gap (Hartree): 0.3405
Electronic spatial extent r2 (Bohr^2): 1242.1667
Zero-point vibrational energy (Hartree): 0.207113
Internal energy at 0 K (Hartree): -425.435989
Internal energy at 298.15 K (Hartree): -425.426963
Enthalpy at 298.15 K (Hartree): -425.426018
Free energy at 298.15 K (Hartree): -425.469312
Heat capacity at 298.15 K (cal/mol K): 35.175
Atomization energy at 0 K (kcal/mol): -2118.2225179451
Atomization energy at 298.15 K (kcal/mol): -2132.999727386
Atomization enthalpy at 298.15 K (kcal/mol): -2146.039991915
Atomization free energy at 298.15 K (kcal/mol): -1962.880154959