Molecule SMILES: NC(C#N)C1CC(=O)N1
Rotational constants A, B, C (GHz): 3.27829, 1.02678, 0.82269
Dipole moment mu (Debye): 3.7027
Isotropic polarizability alpha (Bohr^3): 70.27
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 1323.7215
Zero-point vibrational energy (Hartree): 0.12456
Internal energy at 0 K (Hartree): -434.089107
Internal energy at 298.15 K (Hartree): -434.080228
Enthalpy at 298.15 K (Hartree): -434.079283
Free energy at 298.15 K (Hartree): -434.123358
Heat capacity at 298.15 K (cal/mol K): 31.989
Atomization energy at 0 K (kcal/mol): -1592.099519566
Atomization energy at 298.15 K (kcal/mol): -1600.747848604
Atomization enthalpy at 298.15 K (kcal/mol): -1609.637141098
Atomization free energy at 298.15 K (kcal/mol): -1483.469554049