Molecule SMILES: CC(O)C1(CC1C)C#C
Rotational constants A, B, C (GHz): 1.85241, 1.47301, 1.14549
Dipole moment mu (Debye): 1.2217
Isotropic polarizability alpha (Bohr^3): 85.56
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0434
HOMO-LUMO gap (Hartree): 0.2886
Electronic spatial extent r2 (Bohr^2): 1233.8834
Zero-point vibrational energy (Hartree): 0.179116
Internal energy at 0 K (Hartree): -387.050476
Internal energy at 298.15 K (Hartree): -387.039959
Enthalpy at 298.15 K (Hartree): -387.039015
Free energy at 298.15 K (Hartree): -387.085533
Heat capacity at 298.15 K (cal/mol K): 39.358
Atomization energy at 0 K (kcal/mol): -2013.3281135051
Atomization energy at 298.15 K (kcal/mol): -2025.393229048
Atomization enthalpy at 298.15 K (kcal/mol): -2037.248129076
Atomization free energy at 298.15 K (kcal/mol): -1872.700836569