Molecule SMILES: OCC(C1CC1)N1CC1
Rotational constants A, B, C (GHz): 2.13298, 1.34129, 0.88735
Dipole moment mu (Debye): 1.4248
Isotropic polarizability alpha (Bohr^3): 82.41
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.3151
Electronic spatial extent r2 (Bohr^2): 1354.7898
Zero-point vibrational energy (Hartree): 0.193674
Internal energy at 0 K (Hartree): -404.293535
Internal energy at 298.15 K (Hartree): -404.283926
Enthalpy at 298.15 K (Hartree): -404.282982
Free energy at 298.15 K (Hartree): -404.328366
Heat capacity at 298.15 K (cal/mol K): 35.975
Atomization energy at 0 K (kcal/mol): -2016.9030322781
Atomization energy at 298.15 K (kcal/mol): -2030.4258512281
Atomization enthalpy at 298.15 K (kcal/mol): -2042.873747261
Atomization free energy at 298.15 K (kcal/mol): -1869.1403505031