Molecule SMILES: CCNC(C#N)C(C)N
Rotational constants A, B, C (GHz): 2.09603, 1.06558, 0.7465
Dipole moment mu (Debye): 4.251
Isotropic polarizability alpha (Bohr^3): 84.14
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0403
HOMO-LUMO gap (Hartree): 0.2842
Electronic spatial extent r2 (Bohr^2): 1582.1836
Zero-point vibrational energy (Hartree): 0.193116
Internal energy at 0 K (Hartree): -400.531836
Internal energy at 298.15 K (Hartree): -400.52061
Enthalpy at 298.15 K (Hartree): -400.519666
Free energy at 298.15 K (Hartree): -400.568751
Heat capacity at 298.15 K (cal/mol K): 39.75
Atomization energy at 0 K (kcal/mol): -2005.563944648
Atomization energy at 298.15 K (kcal/mol): -2018.071454036
Atomization enthalpy at 298.15 K (kcal/mol): -2030.519350069
Atomization free energy at 298.15 K (kcal/mol): -1858.748801463