Molecule SMILES: CCNC(=O)C(O)C#N
Rotational constants A, B, C (GHz): 2.4162, 1.091, 0.82453
Dipole moment mu (Debye): 4.3156
Isotropic polarizability alpha (Bohr^3): 70.35
HOMO energy (Hartree): -0.2813
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.274
Electronic spatial extent r2 (Bohr^2): 1396.0463
Zero-point vibrational energy (Hartree): 0.134599
Internal energy at 0 K (Hartree): -455.187063
Internal energy at 298.15 K (Hartree): -455.17717
Enthalpy at 298.15 K (Hartree): -455.176226
Free energy at 298.15 K (Hartree): -455.223709
Heat capacity at 298.15 K (cal/mol K): 34.278
Atomization energy at 0 K (kcal/mol): -1665.4961097511
Atomization energy at 298.15 K (kcal/mol): -1674.396697407
Atomization enthalpy at 298.15 K (kcal/mol): -1683.879613415
Atomization free energy at 298.15 K (kcal/mol): -1551.73563065