Molecule SMILES: c1c(oc(n1)N2CC2)N
Rotational constants A, B, C (GHz): 4.94431, 1.08158, 0.93193
Dipole moment mu (Debye): 1.4593
Isotropic polarizability alpha (Bohr^3): 74.37
HOMO energy (Hartree): -0.1878
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 1233.4874
Zero-point vibrational energy (Hartree): 0.125886
Internal energy at 0 K (Hartree): -434.062558
Internal energy at 298.15 K (Hartree): -434.054631
Enthalpy at 298.15 K (Hartree): -434.053687
Free energy at 298.15 K (Hartree): -434.095485
Heat capacity at 298.15 K (cal/mol K): 29.422
Atomization energy at 0 K (kcal/mol): -1575.439783125
Atomization energy at 298.15 K (kcal/mol): -1584.685500731
Atomization enthalpy at 298.15 K (kcal/mol): -1593.575420734
Atomization free energy at 298.15 K (kcal/mol): -1465.978995692