Molecule SMILES: CC(C#C)C1OC1CO
Rotational constants A, B, C (GHz): 2.67052, 0.96464, 0.79772
Dipole moment mu (Debye): 1.5237
Isotropic polarizability alpha (Bohr^3): 77.54
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): 0.0426
HOMO-LUMO gap (Hartree): 0.3069
Electronic spatial extent r2 (Bohr^2): 1467.7272
Zero-point vibrational energy (Hartree): 0.156162
Internal energy at 0 K (Hartree): -422.965325
Internal energy at 298.15 K (Hartree): -422.955206
Enthalpy at 298.15 K (Hartree): -422.954262
Free energy at 298.15 K (Hartree): -423.001315
Heat capacity at 298.15 K (cal/mol K): 36.422
Atomization energy at 0 K (kcal/mol): -1823.5618617971
Atomization energy at 298.15 K (kcal/mol): -1834.098992925
Atomization enthalpy at 298.15 K (kcal/mol): -1844.7679009431
Atomization free energy at 298.15 K (kcal/mol): -1696.634988858