Molecule SMILES: CN1C=NC(C)=NC1=N
Rotational constants A, B, C (GHz): 3.34278, 1.42257, 1.01034
Dipole moment mu (Debye): 2.3941
Isotropic polarizability alpha (Bohr^3): 79.9
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): -0.0447
HOMO-LUMO gap (Hartree): 0.1832
Electronic spatial extent r2 (Bohr^2): 1159.9921
Zero-point vibrational energy (Hartree): 0.137776
Internal energy at 0 K (Hartree): -414.245416
Internal energy at 298.15 K (Hartree): -414.237056
Enthalpy at 298.15 K (Hartree): -414.236112
Free energy at 298.15 K (Hartree): -414.278494
Heat capacity at 298.15 K (cal/mol K): 30.628
Atomization energy at 0 K (kcal/mol): -1677.913885352
Atomization energy at 298.15 K (kcal/mol): -1687.776444305
Atomization enthalpy at 298.15 K (kcal/mol): -1697.259360313
Atomization free energy at 298.15 K (kcal/mol): -1561.810287645