Molecule SMILES: CNC(=O)OCC#N
Rotational constants A, B, C (GHz): 7.55511, 0.9121, 0.82223
Dipole moment mu (Debye): 3.8775
Isotropic polarizability alpha (Bohr^3): 60.5
HOMO energy (Hartree): -0.2707
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.2766
Electronic spatial extent r2 (Bohr^2): 1310.6397
Zero-point vibrational energy (Hartree): 0.106076
Internal energy at 0 K (Hartree): -415.9063
Internal energy at 298.15 K (Hartree): -415.897342
Enthalpy at 298.15 K (Hartree): -415.896398
Free energy at 298.15 K (Hartree): -415.942207
Heat capacity at 298.15 K (cal/mol K): 28.942
Atomization energy at 0 K (kcal/mol): -1393.505471246
Atomization energy at 298.15 K (kcal/mol): -1400.326494076
Atomization enthalpy at 298.15 K (kcal/mol): -1408.031049578
Atomization free energy at 298.15 K (kcal/mol): -1301.779343171