Molecule SMILES: OCC1CCC11COC1
Rotational constants A, B, C (GHz): 2.66814, 1.15688, 0.94714
Dipole moment mu (Debye): 1.3703
Isotropic polarizability alpha (Bohr^3): 78.22
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.3123
Electronic spatial extent r2 (Bohr^2): 1303.814
Zero-point vibrational energy (Hartree): 0.182148
Internal energy at 0 K (Hartree): -424.182329
Internal energy at 298.15 K (Hartree): -424.173118
Enthalpy at 298.15 K (Hartree): -424.172173
Free energy at 298.15 K (Hartree): -424.217167
Heat capacity at 298.15 K (cal/mol K): 33.781
Atomization energy at 0 K (kcal/mol): -1959.3912049191
Atomization energy at 298.15 K (kcal/mol): -1972.2752197071
Atomization enthalpy at 298.15 K (kcal/mol): -1984.129492226
Atomization free energy at 298.15 K (kcal/mol): -1818.3704798401