Molecule SMILES: CNC1=NC=NNC1=N
Rotational constants A, B, C (GHz): 2.78519, 1.56286, 1.00739
Dipole moment mu (Debye): 1.4201
Isotropic polarizability alpha (Bohr^3): 78.69
HOMO energy (Hartree): -0.2056
LUMO energy (Hartree): -0.0317
HOMO-LUMO gap (Hartree): 0.1739
Electronic spatial extent r2 (Bohr^2): 1129.6387
Zero-point vibrational energy (Hartree): 0.127211
Internal energy at 0 K (Hartree): -430.270179
Internal energy at 298.15 K (Hartree): -430.261864
Enthalpy at 298.15 K (Hartree): -430.26092
Free energy at 298.15 K (Hartree): -430.305367
Heat capacity at 298.15 K (cal/mol K): 29.959
Atomization energy at 0 K (kcal/mol): -1544.848719375
Atomization energy at 298.15 K (kcal/mol): -1553.85033598
Atomization enthalpy at 298.15 K (kcal/mol): -1562.740255983
Atomization free energy at 298.15 K (kcal/mol): -1436.446539625