Molecule SMILES: N=COC1=CN=CN=N1
Rotational constants A, B, C (GHz): 5.59292, 1.02767, 0.86815
Dipole moment mu (Debye): 0.3214
Isotropic polarizability alpha (Bohr^3): 70.87
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0856
HOMO-LUMO gap (Hartree): 0.1656
Electronic spatial extent r2 (Bohr^2): 1227.6527
Zero-point vibrational energy (Hartree): 0.090338
Internal energy at 0 K (Hartree): -448.927777
Internal energy at 298.15 K (Hartree): -448.920422
Enthalpy at 298.15 K (Hartree): -448.919478
Free energy at 298.15 K (Hartree): -448.961055
Heat capacity at 298.15 K (cal/mol K): 25.67
Atomization energy at 0 K (kcal/mol): -1342.601941166
Atomization energy at 298.15 K (kcal/mol): -1349.540308179
Atomization enthalpy at 298.15 K (kcal/mol): -1356.651240167
Atomization free energy at 298.15 K (kcal/mol): -1253.109745131