Molecule SMILES: CC#CC(O)C1CC1
Rotational constants A, B, C (GHz): 3.76559, 1.06801, 0.87448
Dipole moment mu (Debye): 1.9136
Isotropic polarizability alpha (Bohr^3): 77.09
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0412
HOMO-LUMO gap (Hartree): 0.2893
Electronic spatial extent r2 (Bohr^2): 1343.2996
Zero-point vibrational energy (Hartree): 0.151565
Internal energy at 0 K (Hartree): -347.761048
Internal energy at 298.15 K (Hartree): -347.751492
Enthalpy at 298.15 K (Hartree): -347.750547
Free energy at 298.15 K (Hartree): -347.797277
Heat capacity at 298.15 K (cal/mol K): 33.05
Atomization energy at 0 K (kcal/mol): -1735.9001095151
Atomization energy at 298.15 K (kcal/mol): -1745.901975466
Atomization enthalpy at 298.15 K (kcal/mol): -1755.977887479
Atomization free energy at 298.15 K (kcal/mol): -1618.5063533041