Molecule SMILES: CNC(=O)C(O)C#N
Rotational constants A, B, C (GHz): 2.97916, 1.61647, 1.1085
Dipole moment mu (Debye): 4.291
Isotropic polarizability alpha (Bohr^3): 59.43
HOMO energy (Hartree): -0.2837
LUMO energy (Hartree): -0.0077
HOMO-LUMO gap (Hartree): 0.276
Electronic spatial extent r2 (Bohr^2): 1024.9208
Zero-point vibrational energy (Hartree): 0.106092
Internal energy at 0 K (Hartree): -415.895518
Internal energy at 298.15 K (Hartree): -415.886808
Enthalpy at 298.15 K (Hartree): -415.885864
Free energy at 298.15 K (Hartree): -415.929728
Heat capacity at 298.15 K (cal/mol K): 29.502
Atomization energy at 0 K (kcal/mol): -1386.739669208
Atomization energy at 298.15 K (kcal/mol): -1393.71631427
Atomization enthalpy at 298.15 K (kcal/mol): -1401.420869772
Atomization free energy at 298.15 K (kcal/mol): -1293.94865836