Molecule SMILES: CC#CC(O)C1(C)CC1
Rotational constants A, B, C (GHz): 2.63754, 0.9381, 0.8489
Dipole moment mu (Debye): 1.9889
Isotropic polarizability alpha (Bohr^3): 87.48
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.039
HOMO-LUMO gap (Hartree): 0.2877
Electronic spatial extent r2 (Bohr^2): 1512.7712
Zero-point vibrational energy (Hartree): 0.179333
Internal energy at 0 K (Hartree): -387.053735
Internal energy at 298.15 K (Hartree): -387.042765
Enthalpy at 298.15 K (Hartree): -387.041821
Free energy at 298.15 K (Hartree): -387.091175
Heat capacity at 298.15 K (cal/mol K): 38.899
Atomization energy at 0 K (kcal/mol): -2015.3731653361
Atomization energy at 298.15 K (kcal/mol): -2027.154019302
Atomization enthalpy at 298.15 K (kcal/mol): -2039.00891933
Atomization free energy at 298.15 K (kcal/mol): -1876.2412423471