Molecule SMILES: NC(=O)N1CCC1C#N
Rotational constants A, B, C (GHz): 2.34913, 1.52806, 1.04616
Dipole moment mu (Debye): 6.7418
Isotropic polarizability alpha (Bohr^3): 70.36
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 1129.7795
Zero-point vibrational energy (Hartree): 0.125146
Internal energy at 0 K (Hartree): -434.098423
Internal energy at 298.15 K (Hartree): -434.089636
Enthalpy at 298.15 K (Hartree): -434.088692
Free energy at 298.15 K (Hartree): -434.132552
Heat capacity at 298.15 K (cal/mol K): 31.277
Atomization energy at 0 K (kcal/mol): -1597.94539341
Atomization energy at 298.15 K (kcal/mol): -1606.651453276
Atomization enthalpy at 298.15 K (kcal/mol): -1615.541373279
Atomization free energy at 298.15 K (kcal/mol): -1489.238871795