Molecule SMILES: CC1OC2CCCOC12
Rotational constants A, B, C (GHz): 2.68722, 1.55552, 1.233
Dipole moment mu (Debye): 1.5461
Isotropic polarizability alpha (Bohr^3): 78.47
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0869
HOMO-LUMO gap (Hartree): 0.3301
Electronic spatial extent r2 (Bohr^2): 1104.7862
Zero-point vibrational energy (Hartree): 0.184095
Internal energy at 0 K (Hartree): -424.223429
Internal energy at 298.15 K (Hartree): -424.215266
Enthalpy at 298.15 K (Hartree): -424.214322
Free energy at 298.15 K (Hartree): -424.256087
Heat capacity at 298.15 K (cal/mol K): 31.897
Atomization energy at 0 K (kcal/mol): -1985.1818248191
Atomization energy at 298.15 K (kcal/mol): -1998.7234690391
Atomization enthalpy at 298.15 K (kcal/mol): -2010.578369067
Atomization free energy at 298.15 K (kcal/mol): -1842.7931301201