Molecule SMILES: CN=c1c(cnco1)N
Rotational constants A, B, C (GHz): 2.58865, 1.65168, 1.01552
Dipole moment mu (Debye): 1.1057
Isotropic polarizability alpha (Bohr^3): 80.14
HOMO energy (Hartree): -0.1996
LUMO energy (Hartree): -0.0334
HOMO-LUMO gap (Hartree): 0.1663
Electronic spatial extent r2 (Bohr^2): 1124.6215
Zero-point vibrational energy (Hartree): 0.125229
Internal energy at 0 K (Hartree): -434.098855
Internal energy at 298.15 K (Hartree): -434.090482
Enthalpy at 298.15 K (Hartree): -434.089538
Free energy at 298.15 K (Hartree): -434.132158
Heat capacity at 298.15 K (cal/mol K): 30.869
Atomization energy at 0 K (kcal/mol): -1598.216477298
Atomization energy at 298.15 K (kcal/mol): -1607.18232589
Atomization enthalpy at 298.15 K (kcal/mol): -1616.072245893
Atomization free energy at 298.15 K (kcal/mol): -1488.991633249