Molecule SMILES: CCC1(CO1)C#CC#C
Rotational constants A, B, C (GHz): 2.92742, 0.86215, 0.7188
Dipole moment mu (Debye): 1.6861
Isotropic polarizability alpha (Bohr^3): 92.17
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 1572.4529
Zero-point vibrational energy (Hartree): 0.132581
Internal energy at 0 K (Hartree): -384.617572
Internal energy at 298.15 K (Hartree): -384.607943
Enthalpy at 298.15 K (Hartree): -384.606999
Free energy at 298.15 K (Hartree): -384.652489
Heat capacity at 298.15 K (cal/mol K): 34.93
Atomization energy at 0 K (kcal/mol): -1742.362197197
Atomization energy at 298.15 K (kcal/mol): -1751.430329756
Atomization enthalpy at 298.15 K (kcal/mol): -1760.913245764
Atomization free energy at 298.15 K (kcal/mol): -1628.388992545