Molecule SMILES: OC1CNC1(C=O)C#N
Rotational constants A, B, C (GHz): 2.10579, 1.61949, 1.17616
Dipole moment mu (Debye): 5.2058
Isotropic polarizability alpha (Bohr^3): 66.51
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): -0.0563
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 1062.5674
Zero-point vibrational energy (Hartree): 0.111294
Internal energy at 0 K (Hartree): -453.923931
Internal energy at 298.15 K (Hartree): -453.915174
Enthalpy at 298.15 K (Hartree): -453.91423
Free energy at 298.15 K (Hartree): -453.957819
Heat capacity at 298.15 K (cal/mol K): 31.163
Atomization energy at 0 K (kcal/mol): -1500.721031477
Atomization energy at 298.15 K (kcal/mol): -1508.557363869
Atomization enthalpy at 298.15 K (kcal/mol): -1516.854287867
Atomization free energy at 298.15 K (kcal/mol): -1398.600844326