Molecule SMILES: CC1=NC(C)(C)C(=N)N1
Rotational constants A, B, C (GHz): 2.49864, 1.44892, 1.15157
Dipole moment mu (Debye): 3.625
Isotropic polarizability alpha (Bohr^3): 82.79
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0067
HOMO-LUMO gap (Hartree): 0.2328
Electronic spatial extent r2 (Bohr^2): 1173.3189
Zero-point vibrational energy (Hartree): 0.170151
Internal energy at 0 K (Hartree): -399.379331
Internal energy at 298.15 K (Hartree): -399.369659
Enthalpy at 298.15 K (Hartree): -399.368715
Free energy at 298.15 K (Hartree): -399.413263
Heat capacity at 298.15 K (cal/mol K): 36.227
Atomization energy at 0 K (kcal/mol): -1910.208304517
Atomization energy at 298.15 K (kcal/mol): -1921.9138574031
Atomization enthalpy at 298.15 K (kcal/mol): -1933.175761426
Atomization free energy at 298.15 K (kcal/mol): -1774.892263757