Molecule SMILES: CC#CC#CC1(CC1)C
Rotational constants A, B, C (GHz): 5.40799, 0.55323, 0.52604
Dipole moment mu (Debye): 0.2024
Isotropic polarizability alpha (Bohr^3): 107.74
HOMO energy (Hartree): -0.2152
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 2156.5813
Zero-point vibrational energy (Hartree): 0.156814
Internal energy at 0 K (Hartree): -348.710285
Internal energy at 298.15 K (Hartree): -348.699908
Enthalpy at 298.15 K (Hartree): -348.698964
Free energy at 298.15 K (Hartree): -348.747629
Heat capacity at 298.15 K (cal/mol K): 36.517
Atomization energy at 0 K (kcal/mol): -1936.873671963
Atomization energy at 298.15 K (kcal/mol): -1947.2501607871
Atomization enthalpy at 298.15 K (kcal/mol): -1957.919068805
Atomization free energy at 298.15 K (kcal/mol): -1811.3084935541