Molecule SMILES: CC(C#CC#C)N1CC1
Rotational constants A, B, C (GHz): 3.66175, 0.76173, 0.65026
Dipole moment mu (Debye): 1.5578
Isotropic polarizability alpha (Bohr^3): 95.53
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0149
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1697.2027
Zero-point vibrational energy (Hartree): 0.145074
Internal energy at 0 K (Hartree): -364.724745
Internal energy at 298.15 K (Hartree): -364.71515
Enthalpy at 298.15 K (Hartree): -364.714206
Free energy at 298.15 K (Hartree): -364.759587
Heat capacity at 298.15 K (cal/mol K): 35.185
Atomization energy at 0 K (kcal/mol): -1797.343280759
Atomization energy at 298.15 K (kcal/mol): -1807.3213013681
Atomization enthalpy at 298.15 K (kcal/mol): -1817.397213381
Atomization free energy at 298.15 K (kcal/mol): -1676.5854487991