Molecule SMILES: CC#CC(O)CCO
Rotational constants A, B, C (GHz): 4.48766, 0.79106, 0.69838
Dipole moment mu (Debye): 0.7266
Isotropic polarizability alpha (Bohr^3): 73.56
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0389
HOMO-LUMO gap (Hartree): 0.2888
Electronic spatial extent r2 (Bohr^2): 1606.187
Zero-point vibrational energy (Hartree): 0.150594
Internal energy at 0 K (Hartree): -384.905905
Internal energy at 298.15 K (Hartree): -384.895478
Enthalpy at 298.15 K (Hartree): -384.894534
Free energy at 298.15 K (Hartree): -384.943028
Heat capacity at 298.15 K (cal/mol K): 34.917
Atomization energy at 0 K (kcal/mol): -1690.1233279651
Atomization energy at 298.15 K (kcal/mol): -1699.5780060681
Atomization enthalpy at 298.15 K (kcal/mol): -1709.65454559
Atomization free energy at 298.15 K (kcal/mol): -1573.0345411281