Molecule SMILES: C1CC(C1)C#CCC#N
Rotational constants A, B, C (GHz): 5.84152, 0.57639, 0.54957
Dipole moment mu (Debye): 4.27
Isotropic polarizability alpha (Bohr^3): 86.69
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2809
Electronic spatial extent r2 (Bohr^2): 1980.8324
Zero-point vibrational energy (Hartree): 0.147545
Internal energy at 0 K (Hartree): -364.788213
Internal energy at 298.15 K (Hartree): -364.778952
Enthalpy at 298.15 K (Hartree): -364.778008
Free energy at 298.15 K (Hartree): -364.825448
Heat capacity at 298.15 K (cal/mol K): 32.51
Atomization energy at 0 K (kcal/mol): -1837.170021971
Atomization energy at 298.15 K (kcal/mol): -1847.3576305861
Atomization enthalpy at 298.15 K (kcal/mol): -1857.433542599
Atomization free energy at 298.15 K (kcal/mol): -1717.913819048