Molecule SMILES: OCC1COCC11CN1
Rotational constants A, B, C (GHz): 2.24993, 1.45025, 0.98781
Dipole moment mu (Debye): 3.5832
Isotropic polarizability alpha (Bohr^3): 74.49
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0657
HOMO-LUMO gap (Hartree): 0.3053
Electronic spatial extent r2 (Bohr^2): 1220.1762
Zero-point vibrational energy (Hartree): 0.171931
Internal energy at 0 K (Hartree): -440.247471
Internal energy at 298.15 K (Hartree): -440.238716
Enthalpy at 298.15 K (Hartree): -440.237772
Free energy at 298.15 K (Hartree): -440.281523
Heat capacity at 298.15 K (cal/mol K): 32.865
Atomization energy at 0 K (kcal/mol): -1851.6642248531
Atomization energy at 298.15 K (kcal/mol): -1863.9452034921
Atomization enthalpy at 298.15 K (kcal/mol): -1875.207107515
Atomization free energy at 298.15 K (kcal/mol): -1716.527651667