Molecule SMILES: CC1NC(=N)C1(N)C#N
Rotational constants A, B, C (GHz): 1.95255, 1.63578, 1.22875
Dipole moment mu (Debye): 5.236
Isotropic polarizability alpha (Bohr^3): 75.38
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.0021
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 1100.436
Zero-point vibrational energy (Hartree): 0.13566
Internal energy at 0 K (Hartree): -414.185964
Internal energy at 298.15 K (Hartree): -414.176481
Enthalpy at 298.15 K (Hartree): -414.175537
Free energy at 298.15 K (Hartree): -414.220131
Heat capacity at 298.15 K (cal/mol K): 34.369
Atomization energy at 0 K (kcal/mol): -1640.607220284
Atomization energy at 298.15 K (kcal/mol): -1649.7650866301
Atomization enthalpy at 298.15 K (kcal/mol): -1659.248002638
Atomization free energy at 298.15 K (kcal/mol): -1525.186979878