Molecule SMILES: CC(C)C(C)C#CC#N
Rotational constants A, B, C (GHz): 3.29926, 0.74024, 0.62653
Dipole moment mu (Debye): 5.4423
Isotropic polarizability alpha (Bohr^3): 94.39
HOMO energy (Hartree): -0.2803
LUMO energy (Hartree): -0.0348
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1772.6029
Zero-point vibrational energy (Hartree): 0.168847
Internal energy at 0 K (Hartree): -366.017363
Internal energy at 298.15 K (Hartree): -366.006812
Enthalpy at 298.15 K (Hartree): -366.005868
Free energy at 298.15 K (Hartree): -366.05342
Heat capacity at 298.15 K (cal/mol K): 37.688
Atomization energy at 0 K (kcal/mol): -1980.621089407
Atomization energy at 298.15 K (kcal/mol): -1991.7763169001
Atomization enthalpy at 298.15 K (kcal/mol): -2003.038220923
Atomization free energy at 298.15 K (kcal/mol): -1847.2547191101