Molecule SMILES: CC1=NOC=C(N)C1=N
Rotational constants A, B, C (GHz): 2.43162, 1.77637, 1.03562
Dipole moment mu (Debye): 3.5135
Isotropic polarizability alpha (Bohr^3): 78.02
HOMO energy (Hartree): -0.2143
LUMO energy (Hartree): -0.0431
HOMO-LUMO gap (Hartree): 0.1712
Electronic spatial extent r2 (Bohr^2): 1102.8692
Zero-point vibrational energy (Hartree): 0.124967
Internal energy at 0 K (Hartree): -434.047648
Internal energy at 298.15 K (Hartree): -434.039476
Enthalpy at 298.15 K (Hartree): -434.038532
Free energy at 298.15 K (Hartree): -434.080121
Heat capacity at 298.15 K (cal/mol K): 31.297
Atomization energy at 0 K (kcal/mol): -1566.083623935
Atomization energy at 298.15 K (kcal/mol): -1575.175601836
Atomization enthalpy at 298.15 K (kcal/mol): -1584.065521839
Atomization free energy at 298.15 K (kcal/mol): -1456.337947416