Molecule SMILES: CCc1ccc([nH]1)C#N
Rotational constants A, B, C (GHz): 3.90926, 0.95275, 0.80652
Dipole moment mu (Debye): 5.0396
Isotropic polarizability alpha (Bohr^3): 86.18
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.2031
Electronic spatial extent r2 (Bohr^2): 1408.5366
Zero-point vibrational energy (Hartree): 0.137668
Internal energy at 0 K (Hartree): -380.938586
Internal energy at 298.15 K (Hartree): -380.930016
Enthalpy at 298.15 K (Hartree): -380.929072
Free energy at 298.15 K (Hartree): -380.972713
Heat capacity at 298.15 K (cal/mol K): 31.281
Atomization energy at 0 K (kcal/mol): -1782.926261484
Atomization energy at 298.15 K (kcal/mol): -1792.6582985651
Atomization enthalpy at 298.15 K (kcal/mol): -1802.141214573
Atomization free energy at 298.15 K (kcal/mol): -1668.0971345561