Molecule SMILES: OC12CN(C1)C2CC#N
Rotational constants A, B, C (GHz): 3.11612, 1.17013, 1.00346
Dipole moment mu (Debye): 4.6446
Isotropic polarizability alpha (Bohr^3): 73.31
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.2946
Electronic spatial extent r2 (Bohr^2): 1193.3844
Zero-point vibrational energy (Hartree): 0.13629
Internal energy at 0 K (Hartree): -417.938836
Internal energy at 298.15 K (Hartree): -417.93066
Enthalpy at 298.15 K (Hartree): -417.929716
Free energy at 298.15 K (Hartree): -417.972197
Heat capacity at 298.15 K (cal/mol K): 30.786
Atomization energy at 0 K (kcal/mol): -1646.407285971
Atomization energy at 298.15 K (kcal/mol): -1656.385934089
Atomization enthalpy at 298.15 K (kcal/mol): -1665.868850097
Atomization free energy at 298.15 K (kcal/mol): -1530.841463477