Molecule SMILES: O=CNC=NCC1CN1
Rotational constants A, B, C (GHz): 3.48191, 0.78038, 0.66075
Dipole moment mu (Debye): 3.2243
Isotropic polarizability alpha (Bohr^3): 79.33
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1656.04
Zero-point vibrational energy (Hartree): 0.148043
Internal energy at 0 K (Hartree): -435.259757
Internal energy at 298.15 K (Hartree): -435.250611
Enthalpy at 298.15 K (Hartree): -435.249667
Free energy at 298.15 K (Hartree): -435.294868
Heat capacity at 298.15 K (cal/mol K): 32.283
Atomization energy at 0 K (kcal/mol): -1698.841310502
Atomization energy at 298.15 K (kcal/mol): -1709.099200125
Atomization enthalpy at 298.15 K (kcal/mol): -1719.175112138
Atomization free energy at 298.15 K (kcal/mol): -1577.380040953