Molecule SMILES: CCOCC12CN1CC2
Rotational constants A, B, C (GHz): 3.84037, 0.84345, 0.77248
Dipole moment mu (Debye): 1.7913
Isotropic polarizability alpha (Bohr^3): 83.78
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0894
HOMO-LUMO gap (Hartree): 0.3184
Electronic spatial extent r2 (Bohr^2): 1589.0206
Zero-point vibrational energy (Hartree): 0.193553
Internal energy at 0 K (Hartree): -404.296774
Internal energy at 298.15 K (Hartree): -404.287279
Enthalpy at 298.15 K (Hartree): -404.286335
Free energy at 298.15 K (Hartree): -404.331982
Heat capacity at 298.15 K (cal/mol K): 34.844
Atomization energy at 0 K (kcal/mol): -2018.9355339291
Atomization energy at 298.15 K (kcal/mol): -2032.529888905
Atomization enthalpy at 298.15 K (kcal/mol): -2044.977784938
Atomization free energy at 298.15 K (kcal/mol): -1871.409423047