Molecule SMILES: C(CO)NC(=N)C#N
Rotational constants A, B, C (GHz): 4.15381, 1.05743, 0.86519
Dipole moment mu (Debye): 4.3756
Isotropic polarizability alpha (Bohr^3): 66.24
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.037
HOMO-LUMO gap (Hartree): 0.211
Electronic spatial extent r2 (Bohr^2): 1256.8987
Zero-point vibrational energy (Hartree): 0.118832
Internal energy at 0 K (Hartree): -395.987084
Internal energy at 298.15 K (Hartree): -395.978331
Enthalpy at 298.15 K (Hartree): -395.977387
Free energy at 298.15 K (Hartree): -396.021323
Heat capacity at 298.15 K (cal/mol K): 30.182
Atomization energy at 0 K (kcal/mol): -1431.927219807
Atomization energy at 298.15 K (kcal/mol): -1439.765434726
Atomization enthalpy at 298.15 K (kcal/mol): -1448.062986233
Atomization free energy at 298.15 K (kcal/mol): -1332.416842587