Molecule SMILES: CC1(COCC#N)CN1
Rotational constants A, B, C (GHz): 2.33961, 1.3241, 1.12628
Dipole moment mu (Debye): 3.2134
Isotropic polarizability alpha (Bohr^3): 75.07
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 1177.4815
Zero-point vibrational energy (Hartree): 0.158408
Internal energy at 0 K (Hartree): -419.180895
Internal energy at 298.15 K (Hartree): -419.171381
Enthalpy at 298.15 K (Hartree): -419.170437
Free energy at 298.15 K (Hartree): -419.215636
Heat capacity at 298.15 K (cal/mol K): 34.349
Atomization energy at 0 K (kcal/mol): -1797.9588670881
Atomization energy at 298.15 K (kcal/mol): -1808.875013652
Atomization enthalpy at 298.15 K (kcal/mol): -1819.54392167
Atomization free energy at 298.15 K (kcal/mol): -1669.8880452421