Molecule SMILES: CCN(C)CC#N
Rotational constants A, B, C (GHz): 6.7384, 1.33502, 1.22344
Dipole moment mu (Debye): 4.1783
Isotropic polarizability alpha (Bohr^3): 65.7
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2589
Electronic spatial extent r2 (Bohr^2): 992.8362
Zero-point vibrational energy (Hartree): 0.147412
Internal energy at 0 K (Hartree): -305.898313
Internal energy at 298.15 K (Hartree): -305.88997
Enthalpy at 298.15 K (Hartree): -305.889026
Free energy at 298.15 K (Hartree): -305.931055
Heat capacity at 298.15 K (cal/mol K): 29.115
Atomization energy at 0 K (kcal/mol): -1565.008073509
Atomization energy at 298.15 K (kcal/mol): -1574.881300115
Atomization enthalpy at 298.15 K (kcal/mol): -1584.365471141
Atomization free energy at 298.15 K (kcal/mol): -1454.193121654