Molecule SMILES: CCN(C=N)C(=N)C#N
Rotational constants A, B, C (GHz): 2.4097, 1.3394, 0.92368
Dipole moment mu (Debye): 1.5482
Isotropic polarizability alpha (Bohr^3): 80.08
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.0669
HOMO-LUMO gap (Hartree): 0.1853
Electronic spatial extent r2 (Bohr^2): 1243.8177
Zero-point vibrational energy (Hartree): 0.136078
Internal energy at 0 K (Hartree): -414.206023
Internal energy at 298.15 K (Hartree): -414.196511
Enthalpy at 298.15 K (Hartree): -414.195567
Free energy at 298.15 K (Hartree): -414.241265
Heat capacity at 298.15 K (cal/mol K): 33.413
Atomization energy at 0 K (kcal/mol): -1653.194423315
Atomization energy at 298.15 K (kcal/mol): -1662.3340919
Atomization enthalpy at 298.15 K (kcal/mol): -1671.817007908
Atomization free energy at 298.15 K (kcal/mol): -1538.448755084