Molecule SMILES: CCOCC1CC2CN12
Rotational constants A, B, C (GHz): 3.01252, 1.09728, 0.93209
Dipole moment mu (Debye): 1.9959
Isotropic polarizability alpha (Bohr^3): 82.46
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.082
HOMO-LUMO gap (Hartree): 0.3169
Electronic spatial extent r2 (Bohr^2): 1351.0192
Zero-point vibrational energy (Hartree): 0.193965
Internal energy at 0 K (Hartree): -404.287663
Internal energy at 298.15 K (Hartree): -404.278392
Enthalpy at 298.15 K (Hartree): -404.277448
Free energy at 298.15 K (Hartree): -404.322725
Heat capacity at 298.15 K (cal/mol K): 34.542
Atomization energy at 0 K (kcal/mol): -2013.2182994301
Atomization energy at 298.15 K (kcal/mol): -2026.953216422
Atomization enthalpy at 298.15 K (kcal/mol): -2039.401112455
Atomization free energy at 298.15 K (kcal/mol): -1865.600572234