Molecule SMILES: CCn1ccc(n1)C#N
Rotational constants A, B, C (GHz): 4.09875, 0.99434, 0.84704
Dipole moment mu (Debye): 6.7284
Isotropic polarizability alpha (Bohr^3): 79.65
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 1340.1013
Zero-point vibrational energy (Hartree): 0.126011
Internal energy at 0 K (Hartree): -396.972973
Internal energy at 298.15 K (Hartree): -396.964733
Enthalpy at 298.15 K (Hartree): -396.963789
Free energy at 298.15 K (Hartree): -397.006935
Heat capacity at 298.15 K (cal/mol K): 29.57
Atomization energy at 0 K (kcal/mol): -1655.9002421231
Atomization energy at 298.15 K (kcal/mol): -1664.9501769211
Atomization enthalpy at 298.15 K (kcal/mol): -1673.840096924
Atomization free energy at 298.15 K (kcal/mol): -1547.344950177