Molecule SMILES: OCC1OCC11CN1
Rotational constants A, B, C (GHz): 3.85624, 1.50458, 1.22855
Dipole moment mu (Debye): 1.7027
Isotropic polarizability alpha (Bohr^3): 64.33
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0496
HOMO-LUMO gap (Hartree): 0.2967
Electronic spatial extent r2 (Bohr^2): 992.0132
Zero-point vibrational energy (Hartree): 0.142374
Internal energy at 0 K (Hartree): -400.938439
Internal energy at 298.15 K (Hartree): -400.930664
Enthalpy at 298.15 K (Hartree): -400.92972
Free energy at 298.15 K (Hartree): -400.970918
Heat capacity at 298.15 K (cal/mol K): 28.649
Atomization energy at 0 K (kcal/mol): -1561.9345344271
Atomization energy at 298.15 K (kcal/mol): -1572.164186145
Atomization enthalpy at 298.15 K (kcal/mol): -1581.647729662
Atomization free energy at 298.15 K (kcal/mol): -1448.308969761