Molecule SMILES: CC1(C)CC=CC1C#N
Rotational constants A, B, C (GHz): 2.2471, 1.56674, 1.17659
Dipole moment mu (Debye): 4.1908
Isotropic polarizability alpha (Bohr^3): 83.51
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): 0.0014
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 1132.1127
Zero-point vibrational energy (Hartree): 0.170891
Internal energy at 0 K (Hartree): -366.049156
Internal energy at 298.15 K (Hartree): -366.040254
Enthalpy at 298.15 K (Hartree): -366.039309
Free energy at 298.15 K (Hartree): -366.082336
Heat capacity at 298.15 K (cal/mol K): 34.379
Atomization energy at 0 K (kcal/mol): -2000.571483044
Atomization energy at 298.15 K (kcal/mol): -2012.7614728781
Atomization enthalpy at 298.15 K (kcal/mol): -2024.022749392
Atomization free energy at 298.15 K (kcal/mol): -1865.3997693541