Molecule SMILES: CNC(=O)OC(C)C#N
Rotational constants A, B, C (GHz): 3.6572, 0.83916, 0.75842
Dipole moment mu (Debye): 4.0221
Isotropic polarizability alpha (Bohr^3): 71.63
HOMO energy (Hartree): -0.2694
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.284
Electronic spatial extent r2 (Bohr^2): 1520.6217
Zero-point vibrational energy (Hartree): 0.13413
Internal energy at 0 K (Hartree): -455.201623
Internal energy at 298.15 K (Hartree): -455.191362
Enthalpy at 298.15 K (Hartree): -455.190418
Free energy at 298.15 K (Hartree): -455.23859
Heat capacity at 298.15 K (cal/mol K): 34.477
Atomization energy at 0 K (kcal/mol): -1674.632640791
Atomization energy at 298.15 K (kcal/mol): -1683.3023051351
Atomization enthalpy at 298.15 K (kcal/mol): -1692.785221143
Atomization free energy at 298.15 K (kcal/mol): -1561.073592079