Molecule SMILES: OC1CCOC2CC12
Rotational constants A, B, C (GHz): 3.11042, 2.15912, 1.47004
Dipole moment mu (Debye): 1.8739
Isotropic polarizability alpha (Bohr^3): 67.31
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.3145
Electronic spatial extent r2 (Bohr^2): 873.2213
Zero-point vibrational energy (Hartree): 0.155337
Internal energy at 0 K (Hartree): -384.923175
Internal energy at 298.15 K (Hartree): -384.91597
Enthalpy at 298.15 K (Hartree): -384.915025
Free energy at 298.15 K (Hartree): -384.954379
Heat capacity at 298.15 K (cal/mol K): 28.384
Atomization energy at 0 K (kcal/mol): -1700.9604083951
Atomization energy at 298.15 K (kcal/mol): -1712.436920496
Atomization enthalpy at 298.15 K (kcal/mol): -1722.512832509
Atomization free energy at 298.15 K (kcal/mol): -1580.1573957871