Molecule SMILES: C(C#N)C(=O)CC#N
Rotational constants A, B, C (GHz): 8.32324, 0.93611, 0.85115
Dipole moment mu (Debye): 5.9469
Isotropic polarizability alpha (Bohr^3): 59.95
HOMO energy (Hartree): -0.3013
LUMO energy (Hartree): -0.063
HOMO-LUMO gap (Hartree): 0.2383
Electronic spatial extent r2 (Bohr^2): 1217.423
Zero-point vibrational energy (Hartree): 0.081689
Internal energy at 0 K (Hartree): -377.556731
Internal energy at 298.15 K (Hartree): -377.548463
Enthalpy at 298.15 K (Hartree): -377.547518
Free energy at 298.15 K (Hartree): -377.59138
Heat capacity at 298.15 K (cal/mol K): 27.074
Atomization energy at 0 K (kcal/mol): -1311.166250302
Atomization energy at 298.15 K (kcal/mol): -1316.6437763631
Atomization enthalpy at 298.15 K (kcal/mol): -1323.161712346
Atomization free energy at 298.15 K (kcal/mol): -1232.277701349