Molecule SMILES: OC1CCOC11CCC1
Rotational constants A, B, C (GHz): 2.69954, 1.47618, 1.2595
Dipole moment mu (Debye): 2.5212
Isotropic polarizability alpha (Bohr^3): 78.28
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0658
HOMO-LUMO gap (Hartree): 0.3001
Electronic spatial extent r2 (Bohr^2): 1105.4597
Zero-point vibrational energy (Hartree): 0.18329
Internal energy at 0 K (Hartree): -424.222053
Internal energy at 298.15 K (Hartree): -424.213548
Enthalpy at 298.15 K (Hartree): -424.212604
Free energy at 298.15 K (Hartree): -424.255138
Heat capacity at 298.15 K (cal/mol K): 33.191
Atomization energy at 0 K (kcal/mol): -1984.3183724351
Atomization energy at 298.15 K (kcal/mol): -1997.6454085771
Atomization enthalpy at 298.15 K (kcal/mol): -2009.500308605
Atomization free energy at 298.15 K (kcal/mol): -1842.197624079