Molecule SMILES: CC1CNC(C#N)C1=O
Rotational constants A, B, C (GHz): 2.41279, 1.39249, 1.13259
Dipole moment mu (Debye): 5.5072
Isotropic polarizability alpha (Bohr^3): 72.22
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0473
HOMO-LUMO gap (Hartree): 0.2001
Electronic spatial extent r2 (Bohr^2): 1134.6654
Zero-point vibrational energy (Hartree): 0.136358
Internal energy at 0 K (Hartree): -418.035879
Internal energy at 298.15 K (Hartree): -418.027195
Enthalpy at 298.15 K (Hartree): -418.026251
Free energy at 298.15 K (Hartree): -418.069941
Heat capacity at 298.15 K (cal/mol K): 31.505
Atomization energy at 0 K (kcal/mol): -1707.3026418581
Atomization energy at 298.15 K (kcal/mol): -1716.9625154041
Atomization enthalpy at 298.15 K (kcal/mol): -1726.445431412
Atomization free energy at 298.15 K (kcal/mol): -1592.176703173