Molecule SMILES: CC(C#C)C1(CO)CC1
Rotational constants A, B, C (GHz): 2.2963, 1.28565, 1.03423
Dipole moment mu (Debye): 1.7909
Isotropic polarizability alpha (Bohr^3): 84.08
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0551
HOMO-LUMO gap (Hartree): 0.3094
Electronic spatial extent r2 (Bohr^2): 1262.0028
Zero-point vibrational energy (Hartree): 0.179911
Internal energy at 0 K (Hartree): -387.039024
Internal energy at 298.15 K (Hartree): -387.028757
Enthalpy at 298.15 K (Hartree): -387.027813
Free energy at 298.15 K (Hartree): -387.074204
Heat capacity at 298.15 K (cal/mol K): 38.446
Atomization energy at 0 K (kcal/mol): -2006.141880437
Atomization energy at 298.15 K (kcal/mol): -2018.3638732301
Atomization enthalpy at 298.15 K (kcal/mol): -2030.218773258
Atomization free energy at 298.15 K (kcal/mol): -1865.5917871081