Molecule SMILES: C#CCC1CC2(CO2)C1
Rotational constants A, B, C (GHz): 5.05527, 0.79127, 0.73994
Dipole moment mu (Debye): 1.613
Isotropic polarizability alpha (Bohr^3): 81.88
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): 0.0483
HOMO-LUMO gap (Hartree): 0.3083
Electronic spatial extent r2 (Bohr^2): 1531.0247
Zero-point vibrational energy (Hartree): 0.157374
Internal energy at 0 K (Hartree): -385.824801
Internal energy at 298.15 K (Hartree): -385.815921
Enthalpy at 298.15 K (Hartree): -385.814977
Free energy at 298.15 K (Hartree): -385.858938
Heat capacity at 298.15 K (cal/mol K): 33.593
Atomization energy at 0 K (kcal/mol): -1872.057639844
Atomization energy at 298.15 K (kcal/mol): -1883.3728821321
Atomization enthalpy at 298.15 K (kcal/mol): -1894.04179015
Atomization free energy at 298.15 K (kcal/mol): -1744.2240164001