Molecule SMILES: CNC1=NOC=NC1=N
Rotational constants A, B, C (GHz): 2.78077, 1.57952, 1.01371
Dipole moment mu (Debye): 0.8435
Isotropic polarizability alpha (Bohr^3): 73.48
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): -0.0439
HOMO-LUMO gap (Hartree): 0.1875
Electronic spatial extent r2 (Bohr^2): 1110.8409
Zero-point vibrational energy (Hartree): 0.113787
Internal energy at 0 K (Hartree): -450.114341
Internal energy at 298.15 K (Hartree): -450.106145
Enthalpy at 298.15 K (Hartree): -450.105201
Free energy at 298.15 K (Hartree): -450.147805
Heat capacity at 298.15 K (cal/mol K): 29.279
Atomization energy at 0 K (kcal/mol): -1459.329910328
Atomization energy at 298.15 K (kcal/mol): -1467.51764776
Atomization enthalpy at 298.15 K (kcal/mol): -1475.814571758
Atomization free energy at 298.15 K (kcal/mol): -1356.583469195