Molecule SMILES: NC1C2CN=CN2C1=N
Rotational constants A, B, C (GHz): 2.57848, 1.78624, 1.28507
Dipole moment mu (Debye): 0.7681
Isotropic polarizability alpha (Bohr^3): 74.07
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.0044
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 994.4135
Zero-point vibrational energy (Hartree): 0.139148
Internal energy at 0 K (Hartree): -414.173357
Internal energy at 298.15 K (Hartree): -414.165663
Enthalpy at 298.15 K (Hartree): -414.164718
Free energy at 298.15 K (Hartree): -414.205908
Heat capacity at 298.15 K (cal/mol K): 29.116
Atomization energy at 0 K (kcal/mol): -1632.696214321
Atomization energy at 298.15 K (kcal/mol): -1642.976694268
Atomization enthalpy at 298.15 K (kcal/mol): -1652.458982767
Atomization free energy at 298.15 K (kcal/mol): -1516.261919371