Molecule SMILES: CN1N=CNC(=N)C1=N
Rotational constants A, B, C (GHz): 2.5226, 1.87429, 1.08256
Dipole moment mu (Debye): 4.4314
Isotropic polarizability alpha (Bohr^3): 78.15
HOMO energy (Hartree): -0.2051
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.1805
Electronic spatial extent r2 (Bohr^2): 1059.7763
Zero-point vibrational energy (Hartree): 0.126835
Internal energy at 0 K (Hartree): -430.255587
Internal energy at 298.15 K (Hartree): -430.2475
Enthalpy at 298.15 K (Hartree): -430.246556
Free energy at 298.15 K (Hartree): -430.288405
Heat capacity at 298.15 K (cal/mol K): 30.125
Atomization energy at 0 K (kcal/mol): -1535.692108047
Atomization energy at 298.15 K (kcal/mol): -1544.836796704
Atomization enthalpy at 298.15 K (kcal/mol): -1553.726716707
Atomization free energy at 298.15 K (kcal/mol): -1425.802731967