Molecule SMILES: OC1CCOCC11CC1
Rotational constants A, B, C (GHz): 2.35618, 1.67338, 1.13797
Dipole moment mu (Debye): 1.8763
Isotropic polarizability alpha (Bohr^3): 78.54
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.3197
Electronic spatial extent r2 (Bohr^2): 1123.4252
Zero-point vibrational energy (Hartree): 0.183961
Internal energy at 0 K (Hartree): -424.21877
Internal energy at 298.15 K (Hartree): -424.210403
Enthalpy at 298.15 K (Hartree): -424.209458
Free energy at 298.15 K (Hartree): -424.251237
Heat capacity at 298.15 K (cal/mol K): 33.4
Atomization energy at 0 K (kcal/mol): -1982.2582603881
Atomization energy at 298.15 K (kcal/mol): -1995.6718927721
Atomization enthalpy at 298.15 K (kcal/mol): -2007.526165291
Atomization free energy at 298.15 K (kcal/mol): -1839.74971147