Molecule SMILES: CC#CC1(O)CC1(C)O
Rotational constants A, B, C (GHz): 2.86249, 0.98323, 0.84384
Dipole moment mu (Debye): 2.7118
Isotropic polarizability alpha (Bohr^3): 82.36
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 1446.0241
Zero-point vibrational energy (Hartree): 0.154748
Internal energy at 0 K (Hartree): -422.987058
Internal energy at 298.15 K (Hartree): -422.97637
Enthalpy at 298.15 K (Hartree): -422.975426
Free energy at 298.15 K (Hartree): -423.023796
Heat capacity at 298.15 K (cal/mol K): 38.554
Atomization energy at 0 K (kcal/mol): -1837.1995148941
Atomization energy at 298.15 K (kcal/mol): -1847.379593401
Atomization enthalpy at 298.15 K (kcal/mol): -1858.0485014191
Atomization free energy at 298.15 K (kcal/mol): -1710.742018687