Molecule SMILES: C(CNC(=O)CO)C#N
Rotational constants A, B, C (GHz): 5.90726, 0.61838, 0.58596
Dipole moment mu (Debye): 4.4601
Isotropic polarizability alpha (Bohr^3): 70.67
HOMO energy (Hartree): -0.2713
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 1806.6376
Zero-point vibrational energy (Hartree): 0.134906
Internal energy at 0 K (Hartree): -455.187548
Internal energy at 298.15 K (Hartree): -455.177575
Enthalpy at 298.15 K (Hartree): -455.176631
Free energy at 298.15 K (Hartree): -455.224063
Heat capacity at 298.15 K (cal/mol K): 33.99
Atomization energy at 0 K (kcal/mol): -1665.800451616
Atomization energy at 298.15 K (kcal/mol): -1674.650838552
Atomization enthalpy at 298.15 K (kcal/mol): -1684.13375456
Atomization free energy at 298.15 K (kcal/mol): -1551.9577688361