Molecule SMILES: C#CC1=C(COC1)CO
Rotational constants A, B, C (GHz): 2.13764, 1.5619, 0.91801
Dipole moment mu (Debye): 2.5061
Isotropic polarizability alpha (Bohr^3): 81.72
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): -0.0172
HOMO-LUMO gap (Hartree): 0.2046
Electronic spatial extent r2 (Bohr^2): 1226.5025
Zero-point vibrational energy (Hartree): 0.133724
Internal energy at 0 K (Hartree): -421.787048
Internal energy at 298.15 K (Hartree): -421.777582
Enthalpy at 298.15 K (Hartree): -421.776638
Free energy at 298.15 K (Hartree): -421.822485
Heat capacity at 298.15 K (cal/mol K): 33.102
Atomization energy at 0 K (kcal/mol): -1712.0340597181
Atomization energy at 298.15 K (kcal/mol): -1721.2038487351
Atomization enthalpy at 298.15 K (kcal/mol): -1730.686764743
Atomization free energy at 298.15 K (kcal/mol): -1598.131136074