Molecule SMILES: CNC1=CNN=NC1=N
Rotational constants A, B, C (GHz): 3.16724, 1.42861, 1.00628
Dipole moment mu (Debye): 5.3841
Isotropic polarizability alpha (Bohr^3): 81.55
HOMO energy (Hartree): -0.194
LUMO energy (Hartree): -0.0376
HOMO-LUMO gap (Hartree): 0.1565
Electronic spatial extent r2 (Bohr^2): 1133.0987
Zero-point vibrational energy (Hartree): 0.12633
Internal energy at 0 K (Hartree): -430.211911
Internal energy at 298.15 K (Hartree): -430.203718
Enthalpy at 298.15 K (Hartree): -430.202773
Free energy at 298.15 K (Hartree): -430.245012
Heat capacity at 298.15 K (cal/mol K): 30.407
Atomization energy at 0 K (kcal/mol): -1508.285024963
Atomization energy at 298.15 K (kcal/mol): -1517.363197666
Atomization enthalpy at 298.15 K (kcal/mol): -1526.25249016
Atomization free energy at 298.15 K (kcal/mol): -1398.57323393