Molecule SMILES: CC1NCC2=NNN=C12
Rotational constants A, B, C (GHz): 3.03722, 1.63768, 1.12037
Dipole moment mu (Debye): 1.1107
Isotropic polarizability alpha (Bohr^3): 74.11
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 1058.8948
Zero-point vibrational energy (Hartree): 0.139799
Internal energy at 0 K (Hartree): -414.183658
Internal energy at 298.15 K (Hartree): -414.176207
Enthalpy at 298.15 K (Hartree): -414.175263
Free energy at 298.15 K (Hartree): -414.215596
Heat capacity at 298.15 K (cal/mol K): 28.528
Atomization energy at 0 K (kcal/mol): -1639.16018453
Atomization energy at 298.15 K (kcal/mol): -1649.593149164
Atomization enthalpy at 298.15 K (kcal/mol): -1659.076065172
Atomization free energy at 298.15 K (kcal/mol): -1522.341226563