Molecule SMILES: OC12C3C1C1C3C21C#N
Rotational constants A, B, C (GHz): 2.98535, 1.66386, 1.26728
Dipole moment mu (Debye): 4.4037
Isotropic polarizability alpha (Bohr^3): 71.03
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.2509
Electronic spatial extent r2 (Bohr^2): 956.5846
Zero-point vibrational energy (Hartree): 0.10041
Internal energy at 0 K (Hartree): -399.44614
Internal energy at 298.15 K (Hartree): -399.439153
Enthalpy at 298.15 K (Hartree): -399.438209
Free energy at 298.15 K (Hartree): -399.477453
Heat capacity at 298.15 K (cal/mol K): 27.573
Atomization energy at 0 K (kcal/mol): -1486.5255228791
Atomization energy at 298.15 K (kcal/mol): -1494.5852484751
Atomization enthalpy at 298.15 K (kcal/mol): -1502.289176468
Atomization free energy at 298.15 K (kcal/mol): -1390.0391115301