Molecule SMILES: Cc1c(occ1C#N)C
Rotational constants A, B, C (GHz): 3.26838, 1.25776, 0.9186
Dipole moment mu (Debye): 4.4549
Isotropic polarizability alpha (Bohr^3): 79.05
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 1221.8377
Zero-point vibrational energy (Hartree): 0.12391
Internal energy at 0 K (Hartree): -400.812213
Internal energy at 298.15 K (Hartree): -400.803351
Enthalpy at 298.15 K (Hartree): -400.802407
Free energy at 298.15 K (Hartree): -400.846249
Heat capacity at 298.15 K (cal/mol K): 31.296
Atomization energy at 0 K (kcal/mol): -1715.8970051221
Atomization energy at 298.15 K (kcal/mol): -1724.5572568311
Atomization enthalpy at 298.15 K (kcal/mol): -1733.447176834
Atomization free energy at 298.15 K (kcal/mol): -1607.7483390081