Molecule SMILES: N=COC1=CN=CN1
Rotational constants A, B, C (GHz): 7.86555, 1.21475, 1.07466
Dipole moment mu (Debye): 2.197
Isotropic polarizability alpha (Bohr^3): 63.06
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1024.4979
Zero-point vibrational energy (Hartree): 0.097342
Internal energy at 0 K (Hartree): -394.80354
Internal energy at 298.15 K (Hartree): -394.79669
Enthalpy at 298.15 K (Hartree): -394.795746
Free energy at 298.15 K (Hartree): -394.835335
Heat capacity at 298.15 K (cal/mol K): 24.443
Atomization energy at 0 K (kcal/mol): -1317.094327825
Atomization energy at 298.15 K (kcal/mol): -1324.349586883
Atomization enthalpy at 298.15 K (kcal/mol): -1331.46114638
Atomization free energy at 298.15 K (kcal/mol): -1229.421280381