Molecule SMILES: COC(CC#N)C(C)C
Rotational constants A, B, C (GHz): 2.35955, 1.09566, 0.80027
Dipole moment mu (Debye): 3.7422
Isotropic polarizability alpha (Bohr^3): 83.17
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.0342
HOMO-LUMO gap (Hartree): 0.2943
Electronic spatial extent r2 (Bohr^2): 1477.9224
Zero-point vibrational energy (Hartree): 0.191396
Internal energy at 0 K (Hartree): -404.363198
Internal energy at 298.15 K (Hartree): -404.35207
Enthalpy at 298.15 K (Hartree): -404.351126
Free energy at 298.15 K (Hartree): -404.400022
Heat capacity at 298.15 K (cal/mol K): 39.153
Atomization energy at 0 K (kcal/mol): -2060.6171917451
Atomization energy at 298.15 K (kcal/mol): -2073.1868245241
Atomization enthalpy at 298.15 K (kcal/mol): -2085.634720557
Atomization free energy at 298.15 K (kcal/mol): -1914.105135407