Molecule SMILES: CC(C(N)C#N)N(C)C
Rotational constants A, B, C (GHz): 2.68716, 1.03053, 0.90132
Dipole moment mu (Debye): 4.7815
Isotropic polarizability alpha (Bohr^3): 83.19
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2562
Electronic spatial extent r2 (Bohr^2): 1402.3269
Zero-point vibrational energy (Hartree): 0.193068
Internal energy at 0 K (Hartree): -400.520118
Internal energy at 298.15 K (Hartree): -400.509255
Enthalpy at 298.15 K (Hartree): -400.508311
Free energy at 298.15 K (Hartree): -400.555669
Heat capacity at 298.15 K (cal/mol K): 39.607
Atomization energy at 0 K (kcal/mol): -1998.210794186
Atomization energy at 298.15 K (kcal/mol): -2010.946089341
Atomization enthalpy at 298.15 K (kcal/mol): -2023.393985374
Atomization free energy at 298.15 K (kcal/mol): -1850.5397287251