Molecule SMILES: NC(=O)CC(C=O)C#N
Rotational constants A, B, C (GHz): 2.09997, 1.12864, 0.85983
Dipole moment mu (Debye): 3.7098
Isotropic polarizability alpha (Bohr^3): 67.25
HOMO energy (Hartree): -0.2733
LUMO energy (Hartree): -0.0504
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1330.5042
Zero-point vibrational energy (Hartree): 0.110293
Internal energy at 0 K (Hartree): -454.000173
Internal energy at 298.15 K (Hartree): -453.990485
Enthalpy at 298.15 K (Hartree): -453.989541
Free energy at 298.15 K (Hartree): -454.036446
Heat capacity at 298.15 K (cal/mol K): 32.772
Atomization energy at 0 K (kcal/mol): -1548.5635726551
Atomization energy at 298.15 K (kcal/mol): -1555.815694168
Atomization enthalpy at 298.15 K (kcal/mol): -1564.112618166
Atomization free energy at 298.15 K (kcal/mol): -1447.9399944691