Molecule SMILES: CC1C=CCC1C#N
Rotational constants A, B, C (GHz): 3.43577, 1.80653, 1.32644
Dipole moment mu (Debye): 3.9913
Isotropic polarizability alpha (Bohr^3): 73.1
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.2647
Electronic spatial extent r2 (Bohr^2): 932.2969
Zero-point vibrational energy (Hartree): 0.143462
Internal energy at 0 K (Hartree): -326.75984
Internal energy at 298.15 K (Hartree): -326.752252
Enthalpy at 298.15 K (Hartree): -326.751308
Free energy at 298.15 K (Hartree): -326.791728
Heat capacity at 298.15 K (cal/mol K): 28.429
Atomization energy at 0 K (kcal/mol): -1723.213760062
Atomization energy at 298.15 K (kcal/mol): -1733.5620109811
Atomization enthalpy at 298.15 K (kcal/mol): -1743.045554498
Atomization free energy at 298.15 K (kcal/mol): -1609.729384921