Molecule SMILES: NC(CC#N)CC(N)=O
Rotational constants A, B, C (GHz): 4.32912, 0.7395, 0.66701
Dipole moment mu (Debye): 2.1949
Isotropic polarizability alpha (Bohr^3): 73.76
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2567
Electronic spatial extent r2 (Bohr^2): 1609.8869
Zero-point vibrational energy (Hartree): 0.147884
Internal energy at 0 K (Hartree): -435.316493
Internal energy at 298.15 K (Hartree): -435.306693
Enthalpy at 298.15 K (Hartree): -435.305749
Free energy at 298.15 K (Hartree): -435.352166
Heat capacity at 298.15 K (cal/mol K): 35.217
Atomization energy at 0 K (kcal/mol): -1734.443661126
Atomization energy at 298.15 K (kcal/mol): -1744.291159863
Atomization enthalpy at 298.15 K (kcal/mol): -1754.367071876
Atomization free energy at 298.15 K (kcal/mol): -1613.335051635