Molecule SMILES: CC1(NC(=N)C1N)C#N
Rotational constants A, B, C (GHz): 2.6414, 1.26474, 1.1315
Dipole moment mu (Debye): 3.1465
Isotropic polarizability alpha (Bohr^3): 75.78
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 1145.5632
Zero-point vibrational energy (Hartree): 0.13572
Internal energy at 0 K (Hartree): -414.1897
Internal energy at 298.15 K (Hartree): -414.180333
Enthalpy at 298.15 K (Hartree): -414.179389
Free energy at 298.15 K (Hartree): -414.223681
Heat capacity at 298.15 K (cal/mol K): 34.363
Atomization energy at 0 K (kcal/mol): -1642.951593908
Atomization energy at 298.15 K (kcal/mol): -1652.182251298
Atomization enthalpy at 298.15 K (kcal/mol): -1661.665167306
Atomization free energy at 298.15 K (kcal/mol): -1527.414636828