Molecule SMILES: C#CC#CCC1CC1
Rotational constants A, B, C (GHz): 8.28942, 0.74985, 0.71004
Dipole moment mu (Debye): 1.2528
Isotropic polarizability alpha (Bohr^3): 86.75
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0092
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 1549.0017
Zero-point vibrational energy (Hartree): 0.128913
Internal energy at 0 K (Hartree): -309.402657
Internal energy at 298.15 K (Hartree): -309.394251
Enthalpy at 298.15 K (Hartree): -309.393307
Free energy at 298.15 K (Hartree): -309.436071
Heat capacity at 298.15 K (cal/mol K): 30.668
Atomization energy at 0 K (kcal/mol): -1648.025004173
Atomization energy at 298.15 K (kcal/mol): -1656.9720274951
Atomization enthalpy at 298.15 K (kcal/mol): -1665.862575007
Atomization free energy at 298.15 K (kcal/mol): -1542.4917955711