Molecule SMILES: CC(C)C1N=CNC1=N
Rotational constants A, B, C (GHz): 2.48794, 1.49229, 0.98832
Dipole moment mu (Debye): 3.4658
Isotropic polarizability alpha (Bohr^3): 82.23
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): -0.0055
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 1219.892
Zero-point vibrational energy (Hartree): 0.171634
Internal energy at 0 K (Hartree): -399.36184
Internal energy at 298.15 K (Hartree): -399.352687
Enthalpy at 298.15 K (Hartree): -399.351743
Free energy at 298.15 K (Hartree): -399.39582
Heat capacity at 298.15 K (cal/mol K): 34.401
Atomization energy at 0 K (kcal/mol): -1899.232544598
Atomization energy at 298.15 K (kcal/mol): -1911.2637746551
Atomization enthalpy at 298.15 K (kcal/mol): -1922.525678678
Atomization free energy at 298.15 K (kcal/mol): -1763.9466242701