Molecule SMILES: CCN=C(C(=O)N)N
Rotational constants A, B, C (GHz): 4.06482, 1.23973, 1.03238
Dipole moment mu (Debye): 1.8597
Isotropic polarizability alpha (Bohr^3): 68.32
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 1152.691
Zero-point vibrational energy (Hartree): 0.141793
Internal energy at 0 K (Hartree): -397.231362
Internal energy at 298.15 K (Hartree): -397.222097
Enthalpy at 298.15 K (Hartree): -397.221153
Free energy at 298.15 K (Hartree): -397.265572
Heat capacity at 298.15 K (cal/mol K): 33.241
Atomization energy at 0 K (kcal/mol): -1584.871243395
Atomization energy at 298.15 K (kcal/mol): -1594.165279194
Atomization enthalpy at 298.15 K (kcal/mol): -1603.648822711
Atomization free energy at 298.15 K (kcal/mol): -1471.971706642