Molecule SMILES: COC(CC#N)CC#N
Rotational constants A, B, C (GHz): 3.31363, 0.92628, 0.77142
Dipole moment mu (Debye): 2.92
Isotropic polarizability alpha (Bohr^3): 73.2
HOMO energy (Hartree): -0.2808
LUMO energy (Hartree): 0.0025
HOMO-LUMO gap (Hartree): 0.2833
Electronic spatial extent r2 (Bohr^2): 1419.6553
Zero-point vibrational energy (Hartree): 0.133993
Internal energy at 0 K (Hartree): -418.025543
Internal energy at 298.15 K (Hartree): -418.015419
Enthalpy at 298.15 K (Hartree): -418.014475
Free energy at 298.15 K (Hartree): -418.062462
Heat capacity at 298.15 K (cal/mol K): 33.901
Atomization energy at 0 K (kcal/mol): -1700.8167088341
Atomization energy at 298.15 K (kcal/mol): -1709.57296942
Atomization enthalpy at 298.15 K (kcal/mol): -1719.055885428
Atomization free energy at 298.15 K (kcal/mol): -1587.4835633621