Molecule SMILES: C1C(N1C=O)(C#N)C#N
Rotational constants A, B, C (GHz): 2.56785, 1.3173, 1.00539
Dipole moment mu (Debye): 1.9959
Isotropic polarizability alpha (Bohr^3): 66.65
HOMO energy (Hartree): -0.3028
LUMO energy (Hartree): -0.0602
HOMO-LUMO gap (Hartree): 0.2426
Electronic spatial extent r2 (Bohr^2): 1119.4334
Zero-point vibrational energy (Hartree): 0.076041
Internal energy at 0 K (Hartree): -431.660959
Internal energy at 298.15 K (Hartree): -431.652677
Enthalpy at 298.15 K (Hartree): -431.651733
Free energy at 298.15 K (Hartree): -431.694437
Heat capacity at 298.15 K (cal/mol K): 28.4
Atomization energy at 0 K (kcal/mol): -1324.118036062
Atomization energy at 298.15 K (kcal/mol): -1329.586776997
Atomization enthalpy at 298.15 K (kcal/mol): -1336.10471298
Atomization free energy at 298.15 K (kcal/mol): -1241.744929632