Molecule SMILES: CC1=NNN=C(N)C1=N
Rotational constants A, B, C (GHz): 2.51222, 1.79044, 1.05453
Dipole moment mu (Debye): 2.7463
Isotropic polarizability alpha (Bohr^3): 79.68
HOMO energy (Hartree): -0.2004
LUMO energy (Hartree): -0.0336
HOMO-LUMO gap (Hartree): 0.1668
Electronic spatial extent r2 (Bohr^2): 1085.9886
Zero-point vibrational energy (Hartree): 0.126483
Internal energy at 0 K (Hartree): -430.243031
Internal energy at 298.15 K (Hartree): -430.234865
Enthalpy at 298.15 K (Hartree): -430.23392
Free energy at 298.15 K (Hartree): -430.275462
Heat capacity at 298.15 K (cal/mol K): 31.356
Atomization energy at 0 K (kcal/mol): -1527.813105043
Atomization energy at 298.15 K (kcal/mol): -1536.908220489
Atomization enthalpy at 298.15 K (kcal/mol): -1545.797512983
Atomization free energy at 298.15 K (kcal/mol): -1417.68088298