Molecule SMILES: CN=C(C1=NCCO1)N
Rotational constants A, B, C (GHz): 4.09635, 1.04668, 0.84827
Dipole moment mu (Debye): 1.7846
Isotropic polarizability alpha (Bohr^3): 78.66
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.2104
Electronic spatial extent r2 (Bohr^2): 1363.4239
Zero-point vibrational energy (Hartree): 0.148377
Internal energy at 0 K (Hartree): -435.287023
Internal energy at 298.15 K (Hartree): -435.277897
Enthalpy at 298.15 K (Hartree): -435.276953
Free energy at 298.15 K (Hartree): -435.321555
Heat capacity at 298.15 K (cal/mol K): 32.535
Atomization energy at 0 K (kcal/mol): -1715.950970896
Atomization energy at 298.15 K (kcal/mol): -1726.221410699
Atomization enthalpy at 298.15 K (kcal/mol): -1736.297322712
Atomization free energy at 298.15 K (kcal/mol): -1594.126373636