Molecule SMILES: OC1C2C3C(C#N)C2C13
Rotational constants A, B, C (GHz): 5.0976, 1.06109, 1.0106
Dipole moment mu (Debye): 5.2247
Isotropic polarizability alpha (Bohr^3): 73.58
HOMO energy (Hartree): -0.2741
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.2993
Electronic spatial extent r2 (Bohr^2): 1159.051
Zero-point vibrational energy (Hartree): 0.124982
Internal energy at 0 K (Hartree): -400.68094
Internal energy at 298.15 K (Hartree): -400.673646
Enthalpy at 298.15 K (Hartree): -400.672701
Free energy at 298.15 K (Hartree): -400.712749
Heat capacity at 298.15 K (cal/mol K): 28.252
Atomization energy at 0 K (kcal/mol): -1633.5220161651
Atomization energy at 298.15 K (kcal/mol): -1643.1662019861
Atomization enthalpy at 298.15 K (kcal/mol): -1652.05549448
Atomization free energy at 298.15 K (kcal/mol): -1523.975887508