Molecule SMILES: C#CC1(CC(=O)O1)C#C
Rotational constants A, B, C (GHz): 2.38049, 1.45859, 1.04876
Dipole moment mu (Debye): 3.9516
Isotropic polarizability alpha (Bohr^3): 71.48
HOMO energy (Hartree): -0.2787
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 1108.267
Zero-point vibrational energy (Hartree): 0.08571
Internal energy at 0 K (Hartree): -419.370934
Internal energy at 298.15 K (Hartree): -419.362624
Enthalpy at 298.15 K (Hartree): -419.36168
Free energy at 298.15 K (Hartree): -419.403996
Heat capacity at 298.15 K (cal/mol K): 30.803
Atomization energy at 0 K (kcal/mol): -1451.60401952
Atomization energy at 298.15 K (kcal/mol): -1457.944997965
Atomization enthalpy at 298.15 K (kcal/mol): -1465.055929953
Atomization free energy at 298.15 K (kcal/mol): -1362.9526855451