Molecule SMILES: CC#CCC#CC1CN1
Rotational constants A, B, C (GHz): 3.54082, 0.57684, 0.51574
Dipole moment mu (Debye): 2.0111
Isotropic polarizability alpha (Bohr^3): 90.48
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 2131.8588
Zero-point vibrational energy (Hartree): 0.145907
Internal energy at 0 K (Hartree): -364.729119
Internal energy at 298.15 K (Hartree): -364.718755
Enthalpy at 298.15 K (Hartree): -364.717811
Free energy at 298.15 K (Hartree): -364.768307
Heat capacity at 298.15 K (cal/mol K): 34.786
Atomization energy at 0 K (kcal/mol): -1800.0880051251
Atomization energy at 298.15 K (kcal/mol): -1809.5834713131
Atomization enthalpy at 298.15 K (kcal/mol): -1819.659383326
Atomization free energy at 298.15 K (kcal/mol): -1682.0573272791