Molecule SMILES: CC1=NC=NC(=N)N=C1
Rotational constants A, B, C (GHz): 3.04005, 1.52546, 1.22173
Dipole moment mu (Debye): 4.159
Isotropic polarizability alpha (Bohr^3): 75.94
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0921
HOMO-LUMO gap (Hartree): 0.1591
Electronic spatial extent r2 (Bohr^2): 1028.8868
Zero-point vibrational energy (Hartree): 0.113543
Internal energy at 0 K (Hartree): -412.997442
Internal energy at 298.15 K (Hartree): -412.989749
Enthalpy at 298.15 K (Hartree): -412.988805
Free energy at 298.15 K (Hartree): -413.029769
Heat capacity at 298.15 K (cal/mol K): 28.476
Atomization energy at 0 K (kcal/mol): -1522.6505885
Atomization energy at 298.15 K (kcal/mol): -1531.154590468
Atomization enthalpy at 298.15 K (kcal/mol): -1539.451514466
Atomization free energy at 298.15 K (kcal/mol): -1419.446693306