Molecule SMILES: NC1C2N=CNC=NC12
Rotational constants A, B, C (GHz): 2.43513, 1.90244, 1.49047
Dipole moment mu (Debye): 1.8287
Isotropic polarizability alpha (Bohr^3): 75.96
HOMO energy (Hartree): -0.2051
LUMO energy (Hartree): -0.0044
HOMO-LUMO gap (Hartree): 0.2007
Electronic spatial extent r2 (Bohr^2): 940.0446
Zero-point vibrational energy (Hartree): 0.139884
Internal energy at 0 K (Hartree): -414.171039
Internal energy at 298.15 K (Hartree): -414.163507
Enthalpy at 298.15 K (Hartree): -414.162563
Free energy at 298.15 K (Hartree): -414.202788
Heat capacity at 298.15 K (cal/mol K): 29.565
Atomization energy at 0 K (kcal/mol): -1631.241648459
Atomization energy at 298.15 K (kcal/mol): -1641.623784864
Atomization enthalpy at 298.15 K (kcal/mol): -1651.106700872
Atomization free energy at 298.15 K (kcal/mol): -1514.304091291