Molecule SMILES: CCc1c[nH]cc1C#N
Rotational constants A, B, C (GHz): 1.98619, 1.70089, 0.97847
Dipole moment mu (Debye): 6.0849
Isotropic polarizability alpha (Bohr^3): 81.6
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): -0.0049
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 1193.2325
Zero-point vibrational energy (Hartree): 0.137886
Internal energy at 0 K (Hartree): -380.937815
Internal energy at 298.15 K (Hartree): -380.929328
Enthalpy at 298.15 K (Hartree): -380.928384
Free energy at 298.15 K (Hartree): -380.971369
Heat capacity at 298.15 K (cal/mol K): 31.339
Atomization energy at 0 K (kcal/mol): -1782.442452045
Atomization energy at 298.15 K (kcal/mol): -1792.2265723731
Atomization enthalpy at 298.15 K (kcal/mol): -1801.709488381
Atomization free energy at 298.15 K (kcal/mol): -1667.25376246