Molecule SMILES: CN(CC=O)C(=O)C#N
Rotational constants A, B, C (GHz): 3.70842, 0.90111, 0.77833
Dipole moment mu (Debye): 2.9549
Isotropic polarizability alpha (Bohr^3): 70.03
HOMO energy (Hartree): -0.2697
LUMO energy (Hartree): -0.0645
HOMO-LUMO gap (Hartree): 0.2052
Electronic spatial extent r2 (Bohr^2): 1388.6651
Zero-point vibrational energy (Hartree): 0.109864
Internal energy at 0 K (Hartree): -453.976951
Internal energy at 298.15 K (Hartree): -453.967265
Enthalpy at 298.15 K (Hartree): -453.966321
Free energy at 298.15 K (Hartree): -454.01299
Heat capacity at 298.15 K (cal/mol K): 32.105
Atomization energy at 0 K (kcal/mol): -1533.991558657
Atomization energy at 298.15 K (kcal/mol): -1541.244935188
Atomization enthalpy at 298.15 K (kcal/mol): -1549.541859186
Atomization free energy at 298.15 K (kcal/mol): -1433.221143365