Molecule SMILES: CCN=c1[nH]c(co1)N
Rotational constants A, B, C (GHz): 5.28748, 0.87184, 0.79672
Dipole moment mu (Debye): 4.0405
Isotropic polarizability alpha (Bohr^3): 78.7
HOMO energy (Hartree): -0.179
LUMO energy (Hartree): 0.0482
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1466.2767
Zero-point vibrational energy (Hartree): 0.147963
Internal energy at 0 K (Hartree): -435.280782
Internal energy at 298.15 K (Hartree): -435.271555
Enthalpy at 298.15 K (Hartree): -435.27061
Free energy at 298.15 K (Hartree): -435.315499
Heat capacity at 298.15 K (cal/mol K): 33.92
Atomization energy at 0 K (kcal/mol): -1712.034687227
Atomization energy at 298.15 K (kcal/mol): -1722.241748621
Atomization enthalpy at 298.15 K (kcal/mol): -1732.317033125
Atomization free energy at 298.15 K (kcal/mol): -1590.326179132