Molecule SMILES: CN1C=NC(=N)C(C)=N1
Rotational constants A, B, C (GHz): 3.03058, 1.47835, 1.00602
Dipole moment mu (Debye): 4.3342
Isotropic polarizability alpha (Bohr^3): 82.8
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): -0.0353
HOMO-LUMO gap (Hartree): 0.1836
Electronic spatial extent r2 (Bohr^2): 1161.0849
Zero-point vibrational energy (Hartree): 0.137214
Internal energy at 0 K (Hartree): -414.207906
Internal energy at 298.15 K (Hartree): -414.199416
Enthalpy at 298.15 K (Hartree): -414.198472
Free energy at 298.15 K (Hartree): -414.241282
Heat capacity at 298.15 K (cal/mol K): 30.969
Atomization energy at 0 K (kcal/mol): -1654.376022762
Atomization energy at 298.15 K (kcal/mol): -1664.157005545
Atomization enthalpy at 298.15 K (kcal/mol): -1673.639921553
Atomization free energy at 298.15 K (kcal/mol): -1538.459422737