Molecule SMILES: C1C2(N1)CN(C2)CCO
Rotational constants A, B, C (GHz): 4.2685, 0.84485, 0.76827
Dipole moment mu (Debye): 0.777
Isotropic polarizability alpha (Bohr^3): 80.68
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): 0.062
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 1524.2773
Zero-point vibrational energy (Hartree): 0.182599
Internal energy at 0 K (Hartree): -420.338373
Internal energy at 298.15 K (Hartree): -420.329111
Enthalpy at 298.15 K (Hartree): -420.328167
Free energy at 298.15 K (Hartree): -420.373233
Heat capacity at 298.15 K (cal/mol K): 34.436
Atomization energy at 0 K (kcal/mol): -1896.435109476
Atomization energy at 298.15 K (kcal/mol): -1909.286493796
Atomization enthalpy at 298.15 K (kcal/mol): -1921.141393824
Atomization free energy at 298.15 K (kcal/mol): -1755.0679994291