Molecule SMILES: CC1N=CN(C=N)C1=N
Rotational constants A, B, C (GHz): 3.18751, 1.31565, 0.99162
Dipole moment mu (Debye): 2.3072
Isotropic polarizability alpha (Bohr^3): 79.51
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 1184.7005
Zero-point vibrational energy (Hartree): 0.137392
Internal energy at 0 K (Hartree): -414.217941
Internal energy at 298.15 K (Hartree): -414.209559
Enthalpy at 298.15 K (Hartree): -414.208615
Free energy at 298.15 K (Hartree): -414.251217
Heat capacity at 298.15 K (cal/mol K): 30.776
Atomization energy at 0 K (kcal/mol): -1660.673075577
Atomization energy at 298.15 K (kcal/mol): -1670.521829332
Atomization enthalpy at 298.15 K (kcal/mol): -1680.00474534
Atomization free energy at 298.15 K (kcal/mol): -1544.693724652