Molecule SMILES: CNCC(=O)C(O)C#N
Rotational constants A, B, C (GHz): 2.73382, 0.92751, 0.74627
Dipole moment mu (Debye): 4.3838
Isotropic polarizability alpha (Bohr^3): 70.58
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0581
HOMO-LUMO gap (Hartree): 0.1842
Electronic spatial extent r2 (Bohr^2): 1513.1283
Zero-point vibrational energy (Hartree): 0.133461
Internal energy at 0 K (Hartree): -455.148357
Internal energy at 298.15 K (Hartree): -455.138344
Enthalpy at 298.15 K (Hartree): -455.137399
Free energy at 298.15 K (Hartree): -455.184442
Heat capacity at 298.15 K (cal/mol K): 34.46
Atomization energy at 0 K (kcal/mol): -1641.207746397
Atomization energy at 298.15 K (kcal/mol): -1650.033032973
Atomization enthalpy at 298.15 K (kcal/mol): -1659.515321472
Atomization free energy at 298.15 K (kcal/mol): -1527.095234747