Molecule SMILES: CN=C1N=CNC(C)=N1
Rotational constants A, B, C (GHz): 3.8038, 1.18443, 0.91341
Dipole moment mu (Debye): 6.3896
Isotropic polarizability alpha (Bohr^3): 83.81
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.1877
Electronic spatial extent r2 (Bohr^2): 1271.9845
Zero-point vibrational energy (Hartree): 0.136413
Internal energy at 0 K (Hartree): -414.227753
Internal energy at 298.15 K (Hartree): -414.218876
Enthalpy at 298.15 K (Hartree): -414.217932
Free energy at 298.15 K (Hartree): -414.262158
Heat capacity at 298.15 K (cal/mol K): 31.584
Atomization energy at 0 K (kcal/mol): -1666.830193885
Atomization energy at 298.15 K (kcal/mol): -1676.368330685
Atomization enthalpy at 298.15 K (kcal/mol): -1685.851246693
Atomization free energy at 298.15 K (kcal/mol): -1551.559300621