Molecule SMILES: CCC#CC1(O)CC1C
Rotational constants A, B, C (GHz): 2.86702, 0.79771, 0.68931
Dipole moment mu (Debye): 1.568
Isotropic polarizability alpha (Bohr^3): 90.18
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0402
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 1746.1956
Zero-point vibrational energy (Hartree): 0.179635
Internal energy at 0 K (Hartree): -387.056616
Internal energy at 298.15 K (Hartree): -387.045889
Enthalpy at 298.15 K (Hartree): -387.044945
Free energy at 298.15 K (Hartree): -387.093422
Heat capacity at 298.15 K (cal/mol K): 38.705
Atomization energy at 0 K (kcal/mol): -2017.1810187651
Atomization energy at 298.15 K (kcal/mol): -2029.1143574181
Atomization enthalpy at 298.15 K (kcal/mol): -2040.969257446
Atomization free energy at 298.15 K (kcal/mol): -1877.65125507