Molecule SMILES: CC(C#N)C1NCC1=O
Rotational constants A, B, C (GHz): 2.46414, 1.34263, 0.91322
Dipole moment mu (Debye): 5.7168
Isotropic polarizability alpha (Bohr^3): 73.6
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): -0.0413
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1242.5297
Zero-point vibrational energy (Hartree): 0.135068
Internal energy at 0 K (Hartree): -418.013752
Internal energy at 298.15 K (Hartree): -418.004737
Enthalpy at 298.15 K (Hartree): -418.003793
Free energy at 298.15 K (Hartree): -418.048167
Heat capacity at 298.15 K (cal/mol K): 32.256
Atomization energy at 0 K (kcal/mol): -1693.417750215
Atomization energy at 298.15 K (kcal/mol): -1702.869918282
Atomization enthalpy at 298.15 K (kcal/mol): -1712.35283429
Atomization free energy at 298.15 K (kcal/mol): -1578.513322207