Molecule SMILES: CCc1c(cc[nH]1)C#N
Rotational constants A, B, C (GHz): 1.94579, 1.6661, 0.95198
Dipole moment mu (Debye): 6.2464
Isotropic polarizability alpha (Bohr^3): 82.44
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): -0.002
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1221.2673
Zero-point vibrational energy (Hartree): 0.137789
Internal energy at 0 K (Hartree): -380.940456
Internal energy at 298.15 K (Hartree): -380.931912
Enthalpy at 298.15 K (Hartree): -380.930968
Free energy at 298.15 K (Hartree): -380.974457
Heat capacity at 298.15 K (cal/mol K): 31.304
Atomization energy at 0 K (kcal/mol): -1784.099703314
Atomization energy at 298.15 K (kcal/mol): -1793.8480556291
Atomization enthalpy at 298.15 K (kcal/mol): -1803.330971637
Atomization free energy at 298.15 K (kcal/mol): -1669.1915102521