Molecule SMILES: CN1C(CNC1=O)C#N
Rotational constants A, B, C (GHz): 2.52536, 1.50523, 1.15041
Dipole moment mu (Debye): 4.2767
Isotropic polarizability alpha (Bohr^3): 69.6
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1074.3299
Zero-point vibrational energy (Hartree): 0.126123
Internal energy at 0 K (Hartree): -434.124762
Internal energy at 298.15 K (Hartree): -434.116325
Enthalpy at 298.15 K (Hartree): -434.115381
Free energy at 298.15 K (Hartree): -434.158097
Heat capacity at 298.15 K (cal/mol K): 30.244
Atomization energy at 0 K (kcal/mol): -1614.473352961
Atomization energy at 298.15 K (kcal/mol): -1623.3990409771
Atomization enthalpy at 298.15 K (kcal/mol): -1632.28896098
Atomization free energy at 298.15 K (kcal/mol): -1505.2685892