Molecule SMILES: C(C(=O)C#N)OC(=O)N
Rotational constants A, B, C (GHz): 4.53881, 0.85896, 0.8477
Dipole moment mu (Debye): 4.4725
Isotropic polarizability alpha (Bohr^3): 60.48
HOMO energy (Hartree): -0.2892
LUMO energy (Hartree): -0.0921
HOMO-LUMO gap (Hartree): 0.1971
Electronic spatial extent r2 (Bohr^2): 1327.0857
Zero-point vibrational energy (Hartree): 0.08731
Internal energy at 0 K (Hartree): -489.93689
Internal energy at 298.15 K (Hartree): -489.927788
Enthalpy at 298.15 K (Hartree): -489.926843
Free energy at 298.15 K (Hartree): -489.972137
Heat capacity at 298.15 K (cal/mol K): 30.849
Atomization energy at 0 K (kcal/mol): -1372.5196877591
Atomization energy at 298.15 K (kcal/mol): -1378.361796549
Atomization enthalpy at 298.15 K (kcal/mol): -1385.472101028
Atomization free energy at 298.15 K (kcal/mol): -1284.367223439