Molecule SMILES: CC(C#CC#N)C1CC1
Rotational constants A, B, C (GHz): 3.4213, 0.74057, 0.62993
Dipole moment mu (Debye): 5.4548
Isotropic polarizability alpha (Bohr^3): 91.15
HOMO energy (Hartree): -0.2794
LUMO energy (Hartree): -0.0349
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 1728.7705
Zero-point vibrational energy (Hartree): 0.146918
Internal energy at 0 K (Hartree): -364.793663
Internal energy at 298.15 K (Hartree): -364.784242
Enthalpy at 298.15 K (Hartree): -364.783298
Free energy at 298.15 K (Hartree): -364.828695
Heat capacity at 298.15 K (cal/mol K): 33.876
Atomization energy at 0 K (kcal/mol): -1840.589946021
Atomization energy at 298.15 K (kcal/mol): -1850.6771531961
Atomization enthalpy at 298.15 K (kcal/mol): -1860.753065209
Atomization free energy at 298.15 K (kcal/mol): -1719.951340771