Molecule SMILES: OC(CNC=O)C#N
Rotational constants A, B, C (GHz): 4.40318, 1.04295, 0.88425
Dipole moment mu (Debye): 4.1723
Isotropic polarizability alpha (Bohr^3): 60.36
HOMO energy (Hartree): -0.2678
LUMO energy (Hartree): -0.0068
HOMO-LUMO gap (Hartree): 0.261
Electronic spatial extent r2 (Bohr^2): 1211.2849
Zero-point vibrational energy (Hartree): 0.106453
Internal energy at 0 K (Hartree): -415.885964
Internal energy at 298.15 K (Hartree): -415.877426
Enthalpy at 298.15 K (Hartree): -415.876482
Free energy at 298.15 K (Hartree): -415.920188
Heat capacity at 298.15 K (cal/mol K): 29.046
Atomization energy at 0 K (kcal/mol): -1380.744448222
Atomization energy at 298.15 K (kcal/mol): -1387.829024832
Atomization enthalpy at 298.15 K (kcal/mol): -1395.533580334
Atomization free energy at 298.15 K (kcal/mol): -1287.9622225