Molecule SMILES: NC(C#N)C(=O)N1CC1
Rotational constants A, B, C (GHz): 2.41628, 1.38068, 1.01803
Dipole moment mu (Debye): 2.5125
Isotropic polarizability alpha (Bohr^3): 70.86
HOMO energy (Hartree): -0.2663
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.2409
Electronic spatial extent r2 (Bohr^2): 1172.8923
Zero-point vibrational energy (Hartree): 0.124206
Internal energy at 0 K (Hartree): -434.062116
Internal energy at 298.15 K (Hartree): -434.053034
Enthalpy at 298.15 K (Hartree): -434.05209
Free energy at 298.15 K (Hartree): -434.096573
Heat capacity at 298.15 K (cal/mol K): 31.947
Atomization energy at 0 K (kcal/mol): -1575.162424147
Atomization energy at 298.15 K (kcal/mol): -1583.683368858
Atomization enthalpy at 298.15 K (kcal/mol): -1592.573288861
Atomization free energy at 298.15 K (kcal/mol): -1466.661725484