Molecule SMILES: C1CN(C1=O)C(=O)C#N
Rotational constants A, B, C (GHz): 2.69513, 1.4915, 0.972
Dipole moment mu (Debye): 5.7582
Isotropic polarizability alpha (Bohr^3): 66.84
HOMO energy (Hartree): -0.2908
LUMO energy (Hartree): -0.0859
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 1112.3815
Zero-point vibrational energy (Hartree): 0.088889
Internal energy at 0 K (Hartree): -452.793086
Internal energy at 298.15 K (Hartree): -452.784992
Enthalpy at 298.15 K (Hartree): -452.784048
Free energy at 298.15 K (Hartree): -452.826628
Heat capacity at 298.15 K (cal/mol K): 27.841
Atomization energy at 0 K (kcal/mol): -1418.957236286
Atomization energy at 298.15 K (kcal/mol): -1425.432501657
Atomization enthalpy at 298.15 K (kcal/mol): -1432.543433645
Atomization free energy at 298.15 K (kcal/mol): -1329.9908927931