Molecule SMILES: Cc1c(cco1)CC#N
Rotational constants A, B, C (GHz): 3.10479, 1.2334, 0.95127
Dipole moment mu (Debye): 3.5513
Isotropic polarizability alpha (Bohr^3): 75.2
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2311
Electronic spatial extent r2 (Bohr^2): 1198.5719
Zero-point vibrational energy (Hartree): 0.124318
Internal energy at 0 K (Hartree): -400.799756
Internal energy at 298.15 K (Hartree): -400.791205
Enthalpy at 298.15 K (Hartree): -400.790261
Free energy at 298.15 K (Hartree): -400.834201
Heat capacity at 298.15 K (cal/mol K): 30.376
Atomization energy at 0 K (kcal/mol): -1708.080125509
Atomization energy at 298.15 K (kcal/mol): -1716.9355325171
Atomization enthalpy at 298.15 K (kcal/mol): -1725.82545252
Atomization free energy at 298.15 K (kcal/mol): -1600.1881105761