Molecule SMILES: C1C(CN1C=O)CC#N
Rotational constants A, B, C (GHz): 5.97373, 0.72675, 0.68094
Dipole moment mu (Debye): 1.2886
Isotropic polarizability alpha (Bohr^3): 75.54
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 1570.7136
Zero-point vibrational energy (Hartree): 0.136091
Internal energy at 0 K (Hartree): -418.030507
Internal energy at 298.15 K (Hartree): -418.021497
Enthalpy at 298.15 K (Hartree): -418.020552
Free energy at 298.15 K (Hartree): -418.066279
Heat capacity at 298.15 K (cal/mol K): 30.748
Atomization energy at 0 K (kcal/mol): -1703.93166351
Atomization energy at 298.15 K (kcal/mol): -1713.3869691221
Atomization enthalpy at 298.15 K (kcal/mol): -1722.869257621
Atomization free energy at 298.15 K (kcal/mol): -1589.8787652151