Molecule SMILES: C#CC1COCCC=C1
Rotational constants A, B, C (GHz): 3.27022, 1.17064, 0.90638
Dipole moment mu (Debye): 1.1082
Isotropic polarizability alpha (Bohr^3): 83.84
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 1282.4847
Zero-point vibrational energy (Hartree): 0.159663
Internal energy at 0 K (Hartree): -385.853796
Internal energy at 298.15 K (Hartree): -385.845298
Enthalpy at 298.15 K (Hartree): -385.844354
Free energy at 298.15 K (Hartree): -385.887098
Heat capacity at 298.15 K (cal/mol K): 32.702
Atomization energy at 0 K (kcal/mol): -1890.252263299
Atomization energy at 298.15 K (kcal/mol): -1901.8072140251
Atomization enthalpy at 298.15 K (kcal/mol): -1912.476122043
Atomization free energy at 298.15 K (kcal/mol): -1761.89466984