Molecule SMILES: CN(C)C(=N)C#N
Rotational constants A, B, C (GHz): 4.35423, 2.2359, 1.5108
Dipole moment mu (Debye): 3.2371
Isotropic polarizability alpha (Bohr^3): 62.31
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0406
HOMO-LUMO gap (Hartree): 0.1997
Electronic spatial extent r2 (Bohr^2): 783.7709
Zero-point vibrational energy (Hartree): 0.113008
Internal energy at 0 K (Hartree): -320.767064
Internal energy at 298.15 K (Hartree): -320.759035
Enthalpy at 298.15 K (Hartree): -320.758091
Free energy at 298.15 K (Hartree): -320.799533
Heat capacity at 298.15 K (cal/mol K): 26.943
Atomization energy at 0 K (kcal/mol): -1334.386593338
Atomization energy at 298.15 K (kcal/mol): -1341.790572029
Atomization enthalpy at 298.15 K (kcal/mol): -1349.49575504
Atomization free energy at 298.15 K (kcal/mol): -1243.148667265