Molecule SMILES: C#CC1(CC1)CCC#N
Rotational constants A, B, C (GHz): 2.87676, 0.91862, 0.76246
Dipole moment mu (Debye): 4.1944
Isotropic polarizability alpha (Bohr^3): 83.19
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.2884
Electronic spatial extent r2 (Bohr^2): 1480.1947
Zero-point vibrational energy (Hartree): 0.146033
Internal energy at 0 K (Hartree): -364.786597
Internal energy at 298.15 K (Hartree): -364.777199
Enthalpy at 298.15 K (Hartree): -364.776255
Free energy at 298.15 K (Hartree): -364.821343
Heat capacity at 298.15 K (cal/mol K): 34.495
Atomization energy at 0 K (kcal/mol): -1836.155967427
Atomization energy at 298.15 K (kcal/mol): -1846.2576073091
Atomization enthalpy at 298.15 K (kcal/mol): -1856.333519322
Atomization free energy at 298.15 K (kcal/mol): -1715.3378946031