Molecule SMILES: CC1(CC#N)CC=CC1
Rotational constants A, B, C (GHz): 2.89125, 1.18792, 1.07519
Dipole moment mu (Debye): 3.9711
Isotropic polarizability alpha (Bohr^3): 83.31
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2647
Electronic spatial extent r2 (Bohr^2): 1209.697
Zero-point vibrational energy (Hartree): 0.171278
Internal energy at 0 K (Hartree): -366.049601
Internal energy at 298.15 K (Hartree): -366.040806
Enthalpy at 298.15 K (Hartree): -366.039862
Free energy at 298.15 K (Hartree): -366.083023
Heat capacity at 298.15 K (cal/mol K): 33.653
Atomization energy at 0 K (kcal/mol): -2000.850724549
Atomization energy at 298.15 K (kcal/mol): -2013.107857846
Atomization enthalpy at 298.15 K (kcal/mol): -2024.369761869
Atomization free energy at 298.15 K (kcal/mol): -1865.8308680371