Molecule SMILES: CC12NC3=NCC1(N)C23
Rotational constants A, B, C (GHz): 2.41469, 2.16315, 1.34413
Dipole moment mu (Debye): 3.6459
Isotropic polarizability alpha (Bohr^3): 78.64
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): -0.0436
HOMO-LUMO gap (Hartree): 0.1764
Electronic spatial extent r2 (Bohr^2): 966.3986
Zero-point vibrational energy (Hartree): 0.14719
Internal energy at 0 K (Hartree): -397.988767
Internal energy at 298.15 K (Hartree): -397.980808
Enthalpy at 298.15 K (Hartree): -397.979864
Free energy at 298.15 K (Hartree): -398.020414
Heat capacity at 298.15 K (cal/mol K): 32.065
Atomization energy at 0 K (kcal/mol): -1665.468499355
Atomization energy at 298.15 K (kcal/mol): -1676.4718696701
Atomization enthalpy at 298.15 K (kcal/mol): -1686.547781683
Atomization free energy at 298.15 K (kcal/mol): -1542.089562302