Molecule SMILES: CC1OC1C#CC1CO1
Rotational constants A, B, C (GHz): 3.91453, 0.72575, 0.6699
Dipole moment mu (Debye): 0.5914
Isotropic polarizability alpha (Bohr^3): 80.5
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.2538
Electronic spatial extent r2 (Bohr^2): 1677.9919
Zero-point vibrational energy (Hartree): 0.133482
Internal energy at 0 K (Hartree): -421.748861
Internal energy at 298.15 K (Hartree): -421.739634
Enthalpy at 298.15 K (Hartree): -421.73869
Free energy at 298.15 K (Hartree): -421.784901
Heat capacity at 298.15 K (cal/mol K): 32.259
Atomization energy at 0 K (kcal/mol): -1688.071373535
Atomization energy at 298.15 K (kcal/mol): -1697.3911372031
Atomization enthalpy at 298.15 K (kcal/mol): -1706.874053211
Atomization free energy at 298.15 K (kcal/mol): -1574.5468378181