Molecule SMILES: C#CCC(CO)(CO)O
Rotational constants A, B, C (GHz): 2.64682, 1.12427, 0.9614
Dipole moment mu (Debye): 1.0343
Isotropic polarizability alpha (Bohr^3): 72.78
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0422
HOMO-LUMO gap (Hartree): 0.2905
Electronic spatial extent r2 (Bohr^2): 1275.5462
Zero-point vibrational energy (Hartree): 0.155834
Internal energy at 0 K (Hartree): -460.115885
Internal energy at 298.15 K (Hartree): -460.105446
Enthalpy at 298.15 K (Hartree): -460.104502
Free energy at 298.15 K (Hartree): -460.151232
Heat capacity at 298.15 K (cal/mol K): 38.6
Atomization energy at 0 K (kcal/mol): -1781.3637640741
Atomization energy at 298.15 K (kcal/mol): -1791.699464813
Atomization enthalpy at 298.15 K (kcal/mol): -1802.368372831
Atomization free energy at 298.15 K (kcal/mol): -1653.777379176