Molecule SMILES: CCN=C(C(=O)C#N)N
Rotational constants A, B, C (GHz): 2.56248, 1.10165, 0.82385
Dipole moment mu (Debye): 5.6521
Isotropic polarizability alpha (Bohr^3): 76.61
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): -0.1038
HOMO-LUMO gap (Hartree): 0.1583
Electronic spatial extent r2 (Bohr^2): 1373.621
Zero-point vibrational energy (Hartree): 0.122496
Internal energy at 0 K (Hartree): -434.091562
Internal energy at 298.15 K (Hartree): -434.081688
Enthalpy at 298.15 K (Hartree): -434.080743
Free energy at 298.15 K (Hartree): -434.127309
Heat capacity at 298.15 K (cal/mol K): 34.233
Atomization energy at 0 K (kcal/mol): -1593.640054161
Atomization energy at 298.15 K (kcal/mol): -1601.664011744
Atomization enthalpy at 298.15 K (kcal/mol): -1610.553304238
Atomization free energy at 298.15 K (kcal/mol): -1485.948842108