Molecule SMILES: CCOCC12CCC1N2
Rotational constants A, B, C (GHz): 3.8278, 0.82056, 0.75369
Dipole moment mu (Debye): 0.9221
Isotropic polarizability alpha (Bohr^3): 83.85
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0898
HOMO-LUMO gap (Hartree): 0.3361
Electronic spatial extent r2 (Bohr^2): 1618.9216
Zero-point vibrational energy (Hartree): 0.193768
Internal energy at 0 K (Hartree): -404.302391
Internal energy at 298.15 K (Hartree): -404.292856
Enthalpy at 298.15 K (Hartree): -404.291912
Free energy at 298.15 K (Hartree): -404.337727
Heat capacity at 298.15 K (cal/mol K): 34.909
Atomization energy at 0 K (kcal/mol): -2022.4602519821
Atomization energy at 298.15 K (kcal/mol): -2036.029506598
Atomization enthalpy at 298.15 K (kcal/mol): -2048.477402631
Atomization free energy at 298.15 K (kcal/mol): -1875.014462252