Molecule SMILES: OC12C3C4C3C1(C#N)C24
Rotational constants A, B, C (GHz): 2.91947, 1.69542, 1.30151
Dipole moment mu (Debye): 5.6649
Isotropic polarizability alpha (Bohr^3): 71.1
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2592
Electronic spatial extent r2 (Bohr^2): 946.5322
Zero-point vibrational energy (Hartree): 0.100239
Internal energy at 0 K (Hartree): -399.445247
Internal energy at 298.15 K (Hartree): -399.438179
Enthalpy at 298.15 K (Hartree): -399.437235
Free energy at 298.15 K (Hartree): -399.476633
Heat capacity at 298.15 K (cal/mol K): 27.716
Atomization energy at 0 K (kcal/mol): -1485.9651573421
Atomization energy at 298.15 K (kcal/mol): -1493.974054709
Atomization enthalpy at 298.15 K (kcal/mol): -1501.677982702
Atomization free energy at 298.15 K (kcal/mol): -1389.5245541501