Molecule SMILES: CC1CN1CC#CC#C
Rotational constants A, B, C (GHz): 3.3475, 0.80975, 0.75071
Dipole moment mu (Debye): 0.818
Isotropic polarizability alpha (Bohr^3): 93.83
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.2089
Electronic spatial extent r2 (Bohr^2): 1558.2213
Zero-point vibrational energy (Hartree): 0.145061
Internal energy at 0 K (Hartree): -364.722696
Internal energy at 298.15 K (Hartree): -364.71303
Enthalpy at 298.15 K (Hartree): -364.712086
Free energy at 298.15 K (Hartree): -364.757687
Heat capacity at 298.15 K (cal/mol K): 35.284
Atomization energy at 0 K (kcal/mol): -1796.057514818
Atomization energy at 298.15 K (kcal/mol): -1805.9909822881
Atomization enthalpy at 298.15 K (kcal/mol): -1816.066894301
Atomization free energy at 298.15 K (kcal/mol): -1675.393181699