Molecule SMILES: NC(C#N)C(O)CC#N
Rotational constants A, B, C (GHz): 3.72266, 0.8319, 0.78656
Dipole moment mu (Debye): 5.1434
Isotropic polarizability alpha (Bohr^3): 70.26
HOMO energy (Hartree): -0.2927
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2935
Electronic spatial extent r2 (Bohr^2): 1429.476
Zero-point vibrational energy (Hartree): 0.123838
Internal energy at 0 K (Hartree): -434.078832
Internal energy at 298.15 K (Hartree): -434.06911
Enthalpy at 298.15 K (Hartree): -434.068165
Free energy at 298.15 K (Hartree): -434.114135
Heat capacity at 298.15 K (cal/mol K): 33.918
Atomization energy at 0 K (kcal/mol): -1585.651864591
Atomization energy at 298.15 K (kcal/mol): -1593.771203542
Atomization enthalpy at 298.15 K (kcal/mol): -1602.660496036
Atomization free energy at 298.15 K (kcal/mol): -1477.682038542