Molecule SMILES: C#CC12CCCC1CO2
Rotational constants A, B, C (GHz): 2.73256, 1.50594, 1.27706
Dipole moment mu (Debye): 1.8917
Isotropic polarizability alpha (Bohr^3): 80.89
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 1069.5264
Zero-point vibrational energy (Hartree): 0.159917
Internal energy at 0 K (Hartree): -385.856742
Internal energy at 298.15 K (Hartree): -385.848777
Enthalpy at 298.15 K (Hartree): -385.847833
Free energy at 298.15 K (Hartree): -385.889016
Heat capacity at 298.15 K (cal/mol K): 31.575
Atomization energy at 0 K (kcal/mol): -1892.1009048131
Atomization energy at 298.15 K (kcal/mol): -1903.9903178361
Atomization enthalpy at 298.15 K (kcal/mol): -1914.659225854
Atomization free energy at 298.15 K (kcal/mol): -1763.0982321021