Molecule SMILES: CC1=CCCC1(C)C#N
Rotational constants A, B, C (GHz): 1.92982, 1.59761, 1.33433
Dipole moment mu (Debye): 3.9459
Isotropic polarizability alpha (Bohr^3): 84.91
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2559
Electronic spatial extent r2 (Bohr^2): 1126.2891
Zero-point vibrational energy (Hartree): 0.170845
Internal energy at 0 K (Hartree): -366.056155
Internal energy at 298.15 K (Hartree): -366.046904
Enthalpy at 298.15 K (Hartree): -366.045959
Free energy at 298.15 K (Hartree): -366.089842
Heat capacity at 298.15 K (cal/mol K): 34.745
Atomization energy at 0 K (kcal/mol): -2004.9634185351
Atomization energy at 298.15 K (kcal/mol): -2016.9344077281
Atomization enthalpy at 298.15 K (kcal/mol): -2028.195684242
Atomization free energy at 298.15 K (kcal/mol): -1870.109851908