Molecule SMILES: CNC(CN(C)C)C#N
Rotational constants A, B, C (GHz): 2.35851, 0.952, 0.80184
Dipole moment mu (Debye): 4.7645
Isotropic polarizability alpha (Bohr^3): 84.81
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2607
Electronic spatial extent r2 (Bohr^2): 1553.8413
Zero-point vibrational energy (Hartree): 0.193047
Internal energy at 0 K (Hartree): -400.514448
Internal energy at 298.15 K (Hartree): -400.503585
Enthalpy at 298.15 K (Hartree): -400.502641
Free energy at 298.15 K (Hartree): -400.550802
Heat capacity at 298.15 K (cal/mol K): 38.511
Atomization energy at 0 K (kcal/mol): -1994.652818156
Atomization energy at 298.15 K (kcal/mol): -2007.388113311
Atomization enthalpy at 298.15 K (kcal/mol): -2019.836009344
Atomization free energy at 298.15 K (kcal/mol): -1847.485642422