Molecule SMILES: CC1(CO1)C(O)CC#C
Rotational constants A, B, C (GHz): 3.4992, 0.98365, 0.84589
Dipole moment mu (Debye): 2.1116
Isotropic polarizability alpha (Bohr^3): 77.44
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0536
HOMO-LUMO gap (Hartree): 0.307
Electronic spatial extent r2 (Bohr^2): 1381.1078
Zero-point vibrational energy (Hartree): 0.156029
Internal energy at 0 K (Hartree): -422.971744
Internal energy at 298.15 K (Hartree): -422.961987
Enthalpy at 298.15 K (Hartree): -422.961043
Free energy at 298.15 K (Hartree): -423.006416
Heat capacity at 298.15 K (cal/mol K): 36.47
Atomization energy at 0 K (kcal/mol): -1827.5898420681
Atomization energy at 298.15 K (kcal/mol): -1838.354131454
Atomization enthalpy at 298.15 K (kcal/mol): -1849.023039472
Atomization free energy at 298.15 K (kcal/mol): -1699.835912267