Molecule SMILES: CC(C#C)C1CCCC1
Rotational constants A, B, C (GHz): 2.8612, 1.07483, 0.82327
Dipole moment mu (Debye): 0.6754
Isotropic polarizability alpha (Bohr^3): 91.11
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0558
HOMO-LUMO gap (Hartree): 0.3125
Electronic spatial extent r2 (Bohr^2): 1454.5308
Zero-point vibrational energy (Hartree): 0.205794
Internal energy at 0 K (Hartree): -351.145692
Internal energy at 298.15 K (Hartree): -351.135847
Enthalpy at 298.15 K (Hartree): -351.134903
Free energy at 298.15 K (Hartree): -351.181146
Heat capacity at 298.15 K (cal/mol K): 37.018
Atomization energy at 0 K (kcal/mol): -2209.410243298
Atomization energy at 298.15 K (kcal/mol): -2223.6747778861
Atomization enthalpy at 298.15 K (kcal/mol): -2236.715669924
Atomization free energy at 298.15 K (kcal/mol): -2055.9171493351