Molecule SMILES: C(C#N)C(=O)NC=N
Rotational constants A, B, C (GHz): 7.499, 1.00438, 0.89062
Dipole moment mu (Debye): 7.8525
Isotropic polarizability alpha (Bohr^3): 62.4
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 1193.4883
Zero-point vibrational energy (Hartree): 0.094762
Internal energy at 0 K (Hartree): -394.813656
Internal energy at 298.15 K (Hartree): -394.805285
Enthalpy at 298.15 K (Hartree): -394.804341
Free energy at 298.15 K (Hartree): -394.84856
Heat capacity at 298.15 K (cal/mol K): 27.765
Atomization energy at 0 K (kcal/mol): -1323.442208869
Atomization energy at 298.15 K (kcal/mol): -1329.743026738
Atomization enthalpy at 298.15 K (kcal/mol): -1336.854586235
Atomization free energy at 298.15 K (kcal/mol): -1237.720086906