Molecule SMILES: CC(NC=O)C(=O)C#N
Rotational constants A, B, C (GHz): 3.40901, 0.947, 0.82104
Dipole moment mu (Debye): 2.2309
Isotropic polarizability alpha (Bohr^3): 68.87
HOMO energy (Hartree): -0.271
LUMO energy (Hartree): -0.1048
HOMO-LUMO gap (Hartree): 0.1662
Electronic spatial extent r2 (Bohr^2): 1344.8115
Zero-point vibrational energy (Hartree): 0.110512
Internal energy at 0 K (Hartree): -453.989555
Internal energy at 298.15 K (Hartree): -453.980111
Enthalpy at 298.15 K (Hartree): -453.979166
Free energy at 298.15 K (Hartree): -454.024749
Heat capacity at 298.15 K (cal/mol K): 32.24
Atomization energy at 0 K (kcal/mol): -1541.900682093
Atomization energy at 298.15 K (kcal/mol): -1549.305915802
Atomization enthalpy at 298.15 K (kcal/mol): -1557.6022122911
Atomization free energy at 298.15 K (kcal/mol): -1440.600021696