Molecule SMILES: CC(=O)N(CC#N)C=O
Rotational constants A, B, C (GHz): 1.94952, 1.48691, 0.95563
Dipole moment mu (Debye): 4.9031
Isotropic polarizability alpha (Bohr^3): 68.06
HOMO energy (Hartree): -0.2875
LUMO energy (Hartree): -0.0522
HOMO-LUMO gap (Hartree): 0.2354
Electronic spatial extent r2 (Bohr^2): 1207.6777
Zero-point vibrational energy (Hartree): 0.111058
Internal energy at 0 K (Hartree): -454.007546
Internal energy at 298.15 K (Hartree): -453.998329
Enthalpy at 298.15 K (Hartree): -453.997385
Free energy at 298.15 K (Hartree): -454.042771
Heat capacity at 298.15 K (cal/mol K): 31.566
Atomization energy at 0 K (kcal/mol): -1553.190196512
Atomization energy at 298.15 K (kcal/mol): -1560.737874764
Atomization enthalpy at 298.15 K (kcal/mol): -1569.034798762
Atomization free energy at 298.15 K (kcal/mol): -1451.9089888941