Molecule SMILES: NC(=O)CC(CO)C#N
Rotational constants A, B, C (GHz): 2.78101, 0.91971, 0.80832
Dipole moment mu (Debye): 4.9205
Isotropic polarizability alpha (Bohr^3): 69.19
HOMO energy (Hartree): -0.2659
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 1436.0308
Zero-point vibrational energy (Hartree): 0.13468
Internal energy at 0 K (Hartree): -455.189148
Internal energy at 298.15 K (Hartree): -455.178994
Enthalpy at 298.15 K (Hartree): -455.178049
Free energy at 298.15 K (Hartree): -455.225853
Heat capacity at 298.15 K (cal/mol K): 35.098
Atomization energy at 0 K (kcal/mol): -1666.804466016
Atomization energy at 298.15 K (kcal/mol): -1675.5412738231
Atomization enthalpy at 298.15 K (kcal/mol): -1685.023562322
Atomization free energy at 298.15 K (kcal/mol): -1553.081009946