Molecule SMILES: C#CC1(COC1)CO
Rotational constants A, B, C (GHz): 2.66421, 1.89847, 1.37107
Dipole moment mu (Debye): 2.1296
Isotropic polarizability alpha (Bohr^3): 66.29
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.2848
Electronic spatial extent r2 (Bohr^2): 929.7707
Zero-point vibrational energy (Hartree): 0.128943
Internal energy at 0 K (Hartree): -383.673455
Internal energy at 298.15 K (Hartree): -383.665218
Enthalpy at 298.15 K (Hartree): -383.664274
Free energy at 298.15 K (Hartree): -383.706189
Heat capacity at 298.15 K (cal/mol K): 30.009
Atomization energy at 0 K (kcal/mol): -1544.601480829
Atomization energy at 298.15 K (kcal/mol): -1553.653298154
Atomization enthalpy at 298.15 K (kcal/mol): -1562.543845666
Atomization free energy at 298.15 K (kcal/mol): -1438.1295187631