Molecule SMILES: CC1CC2=NC(C)=NN12
Rotational constants A, B, C (GHz): 4.49755, 1.16506, 0.97629
Dipole moment mu (Debye): 3.286
Isotropic polarizability alpha (Bohr^3): 79.8
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 1240.0409
Zero-point vibrational energy (Hartree): 0.148764
Internal energy at 0 K (Hartree): -398.134694
Internal energy at 298.15 K (Hartree): -398.126331
Enthalpy at 298.15 K (Hartree): -398.125387
Free energy at 298.15 K (Hartree): -398.168157
Heat capacity at 298.15 K (cal/mol K): 30.526
Atomization energy at 0 K (kcal/mol): -1757.0390051981
Atomization energy at 298.15 K (kcal/mol): -1767.7888618771
Atomization enthalpy at 298.15 K (kcal/mol): -1777.86477389
Atomization free energy at 298.15 K (kcal/mol): -1634.799624489