Molecule SMILES: C1CN=C2NC=NC2C1
Rotational constants A, B, C (GHz): 3.3959, 1.58268, 1.13687
Dipole moment mu (Debye): 0.7395
Isotropic polarizability alpha (Bohr^3): 77.95
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): -0.0003
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1053.7936
Zero-point vibrational energy (Hartree): 0.15242
Internal energy at 0 K (Hartree): -398.167298
Internal energy at 298.15 K (Hartree): -398.160325
Enthalpy at 298.15 K (Hartree): -398.159381
Free energy at 298.15 K (Hartree): -398.198533
Heat capacity at 298.15 K (cal/mol K): 28.033
Atomization energy at 0 K (kcal/mol): -1777.498308634
Atomization energy at 298.15 K (kcal/mol): -1789.120402823
Atomization enthalpy at 298.15 K (kcal/mol): -1799.196314836
Atomization free energy at 298.15 K (kcal/mol): -1653.860837873