Molecule SMILES: C#CC#CC1CO1
Rotational constants A, B, C (GHz): 16.63095, 1.03593, 1.02913
Dipole moment mu (Debye): 1.6841
Isotropic polarizability alpha (Bohr^3): 69.92
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0324
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 1065.9116
Zero-point vibrational energy (Hartree): 0.076513
Internal energy at 0 K (Hartree): -306.032266
Internal energy at 298.15 K (Hartree): -306.025433
Enthalpy at 298.15 K (Hartree): -306.024488
Free energy at 298.15 K (Hartree): -306.063177
Heat capacity at 298.15 K (cal/mol K): 24.009
Atomization energy at 0 K (kcal/mol): -1183.458756167
Atomization energy at 298.15 K (kcal/mol): -1188.9488324081
Atomization enthalpy at 298.15 K (kcal/mol): -1194.874399895
Atomization free energy at 298.15 K (kcal/mol): -1111.967910815