Molecule SMILES: CNC1=NNC=NC1=N
Rotational constants A, B, C (GHz): 2.78774, 1.57568, 1.01304
Dipole moment mu (Debye): 3.0011
Isotropic polarizability alpha (Bohr^3): 78.79
HOMO energy (Hartree): -0.2014
LUMO energy (Hartree): -0.0153
HOMO-LUMO gap (Hartree): 0.1861
Electronic spatial extent r2 (Bohr^2): 1125.4958
Zero-point vibrational energy (Hartree): 0.127221
Internal energy at 0 K (Hartree): -430.267075
Internal energy at 298.15 K (Hartree): -430.258798
Enthalpy at 298.15 K (Hartree): -430.257854
Free energy at 298.15 K (Hartree): -430.300444
Heat capacity at 298.15 K (cal/mol K): 30.146
Atomization energy at 0 K (kcal/mol): -1542.900931439
Atomization energy at 298.15 K (kcal/mol): -1551.926393386
Atomization enthalpy at 298.15 K (kcal/mol): -1560.816313389
Atomization free energy at 298.15 K (kcal/mol): -1433.3573128181