Molecule SMILES: N=C1NC(=N)C=NN=C1
Rotational constants A, B, C (GHz): 2.46793, 1.80717, 1.13718
Dipole moment mu (Debye): 0.055
Isotropic polarizability alpha (Bohr^3): 76.12
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.0825
HOMO-LUMO gap (Hartree): 0.1711
Electronic spatial extent r2 (Bohr^2): 1016.9264
Zero-point vibrational energy (Hartree): 0.103038
Internal energy at 0 K (Hartree): -429.021689
Internal energy at 298.15 K (Hartree): -429.014369
Enthalpy at 298.15 K (Hartree): -429.013425
Free energy at 298.15 K (Hartree): -429.05375
Heat capacity at 298.15 K (cal/mol K): 27.661
Atomization energy at 0 K (kcal/mol): -1389.261627879
Atomization energy at 298.15 K (kcal/mol): -1397.110510451
Atomization enthalpy at 298.15 K (kcal/mol): -1404.814438444
Atomization free energy at 298.15 K (kcal/mol): -1292.268189258