Molecule SMILES: NC(=O)C(CO)CC#N
Rotational constants A, B, C (GHz): 2.71306, 1.06402, 0.84172
Dipole moment mu (Debye): 4.358
Isotropic polarizability alpha (Bohr^3): 69.3
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): 0.0039
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 1333.2993
Zero-point vibrational energy (Hartree): 0.134738
Internal energy at 0 K (Hartree): -455.189923
Internal energy at 298.15 K (Hartree): -455.179846
Enthalpy at 298.15 K (Hartree): -455.178902
Free energy at 298.15 K (Hartree): -455.225908
Heat capacity at 298.15 K (cal/mol K): 35.093
Atomization energy at 0 K (kcal/mol): -1667.2907854911
Atomization energy at 298.15 K (kcal/mol): -1676.0759114911
Atomization enthalpy at 298.15 K (kcal/mol): -1685.558827499
Atomization free energy at 298.15 K (kcal/mol): -1553.115522941