Molecule SMILES: NC(=O)C(CCO)C#N
Rotational constants A, B, C (GHz): 2.26801, 1.04335, 0.74858
Dipole moment mu (Debye): 0.9126
Isotropic polarizability alpha (Bohr^3): 69.92
HOMO energy (Hartree): -0.2683
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2776
Electronic spatial extent r2 (Bohr^2): 1458.476
Zero-point vibrational energy (Hartree): 0.134515
Internal energy at 0 K (Hartree): -455.186649
Internal energy at 298.15 K (Hartree): -455.176451
Enthalpy at 298.15 K (Hartree): -455.175507
Free energy at 298.15 K (Hartree): -455.223042
Heat capacity at 298.15 K (cal/mol K): 35.235
Atomization energy at 0 K (kcal/mol): -1665.236321025
Atomization energy at 298.15 K (kcal/mol): -1673.945518436
Atomization enthalpy at 298.15 K (kcal/mol): -1683.428434444
Atomization free energy at 298.15 K (kcal/mol): -1551.3170821471