Molecule SMILES: C1C(=O)CN1C(=O)C#N
Rotational constants A, B, C (GHz): 3.7932, 1.03691, 0.82285
Dipole moment mu (Debye): 2.7129
Isotropic polarizability alpha (Bohr^3): 66.59
HOMO energy (Hartree): -0.2884
LUMO energy (Hartree): -0.0729
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 1262.3136
Zero-point vibrational energy (Hartree): 0.087686
Internal energy at 0 K (Hartree): -452.769383
Internal energy at 298.15 K (Hartree): -452.761028
Enthalpy at 298.15 K (Hartree): -452.760084
Free energy at 298.15 K (Hartree): -452.804369
Heat capacity at 298.15 K (cal/mol K): 28.397
Atomization energy at 0 K (kcal/mol): -1404.083390459
Atomization energy at 298.15 K (kcal/mol): -1410.394875981
Atomization enthalpy at 298.15 K (kcal/mol): -1417.505807969
Atomization free energy at 298.15 K (kcal/mol): -1316.023169962