Molecule SMILES: CC1=NNC(O)=CC1=N
Rotational constants A, B, C (GHz): 3.20928, 1.36799, 0.96564
Dipole moment mu (Debye): 4.5119
Isotropic polarizability alpha (Bohr^3): 78.48
HOMO energy (Hartree): -0.2039
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.1822
Electronic spatial extent r2 (Bohr^2): 1164.9099
Zero-point vibrational energy (Hartree): 0.124963
Internal energy at 0 K (Hartree): -434.082164
Internal energy at 298.15 K (Hartree): -434.073771
Enthalpy at 298.15 K (Hartree): -434.072826
Free energy at 298.15 K (Hartree): -434.114855
Heat capacity at 298.15 K (cal/mol K): 31.752
Atomization energy at 0 K (kcal/mol): -1587.742724579
Atomization energy at 298.15 K (kcal/mol): -1596.696022991
Atomization enthalpy at 298.15 K (kcal/mol): -1605.585315485
Atomization free energy at 298.15 K (kcal/mol): -1478.133845022