Molecule SMILES: C#CCC12CCC1CO2
Rotational constants A, B, C (GHz): 3.33698, 1.19768, 1.05734
Dipole moment mu (Debye): 2.069
Isotropic polarizability alpha (Bohr^3): 80.61
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0462
HOMO-LUMO gap (Hartree): 0.2869
Electronic spatial extent r2 (Bohr^2): 1196.7215
Zero-point vibrational energy (Hartree): 0.158147
Internal energy at 0 K (Hartree): -385.823839
Internal energy at 298.15 K (Hartree): -385.815259
Enthalpy at 298.15 K (Hartree): -385.814315
Free energy at 298.15 K (Hartree): -385.857485
Heat capacity at 298.15 K (cal/mol K): 32.607
Atomization energy at 0 K (kcal/mol): -1871.4539761861
Atomization energy at 298.15 K (kcal/mol): -1882.9574711741
Atomization enthalpy at 298.15 K (kcal/mol): -1893.626379192
Atomization free energy at 298.15 K (kcal/mol): -1743.3122458231