Molecule SMILES: CC(N)C(C#N)N(C)C
Rotational constants A, B, C (GHz): 2.02173, 1.21177, 1.08353
Dipole moment mu (Debye): 2.9408
Isotropic polarizability alpha (Bohr^3): 82.67
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2577
Electronic spatial extent r2 (Bohr^2): 1317.5421
Zero-point vibrational energy (Hartree): 0.192731
Internal energy at 0 K (Hartree): -400.518233
Internal energy at 298.15 K (Hartree): -400.507067
Enthalpy at 298.15 K (Hartree): -400.506123
Free energy at 298.15 K (Hartree): -400.555129
Heat capacity at 298.15 K (cal/mol K): 39.801
Atomization energy at 0 K (kcal/mol): -1997.027939721
Atomization energy at 298.15 K (kcal/mol): -2009.573099649
Atomization enthalpy at 298.15 K (kcal/mol): -2022.020995682
Atomization free energy at 298.15 K (kcal/mol): -1850.2008738651