Molecule SMILES: NC(=O)CN1CC1C#N
Rotational constants A, B, C (GHz): 3.47563, 0.93565, 0.79417
Dipole moment mu (Debye): 5.462
Isotropic polarizability alpha (Bohr^3): 71.09
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0004
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 1380.1736
Zero-point vibrational energy (Hartree): 0.123861
Internal energy at 0 K (Hartree): -434.077307
Internal energy at 298.15 K (Hartree): -434.068261
Enthalpy at 298.15 K (Hartree): -434.067317
Free energy at 298.15 K (Hartree): -434.112172
Heat capacity at 298.15 K (cal/mol K): 32.198
Atomization energy at 0 K (kcal/mol): -1584.694913366
Atomization energy at 298.15 K (kcal/mol): -1593.2384484011
Atomization enthalpy at 298.15 K (kcal/mol): -1602.128368404
Atomization free energy at 298.15 K (kcal/mol): -1476.450238375