Molecule SMILES: NC1=COC(=N)C(N)=C1
Rotational constants A, B, C (GHz): 3.13386, 1.39517, 0.96765
Dipole moment mu (Debye): 2.7876
Isotropic polarizability alpha (Bohr^3): 80.87
HOMO energy (Hartree): -0.1749
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.1534
Electronic spatial extent r2 (Bohr^2): 1159.5858
Zero-point vibrational energy (Hartree): 0.126211
Internal energy at 0 K (Hartree): -434.097084
Internal energy at 298.15 K (Hartree): -434.088961
Enthalpy at 298.15 K (Hartree): -434.088016
Free energy at 298.15 K (Hartree): -434.12925
Heat capacity at 298.15 K (cal/mol K): 32.154
Atomization energy at 0 K (kcal/mol): -1597.105158859
Atomization energy at 298.15 K (kcal/mol): -1606.227884701
Atomization enthalpy at 298.15 K (kcal/mol): -1615.117177195
Atomization free energy at 298.15 K (kcal/mol): -1487.166837077