Molecule SMILES: C(C#CC(=O)CO)O
Rotational constants A, B, C (GHz): 5.55642, 0.77348, 0.68476
Dipole moment mu (Debye): 4.4045
Isotropic polarizability alpha (Bohr^3): 65.83
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): -0.0477
HOMO-LUMO gap (Hartree): 0.2104
Electronic spatial extent r2 (Bohr^2): 1540.9498
Zero-point vibrational energy (Hartree): 0.103443
Internal energy at 0 K (Hartree): -419.635317
Internal energy at 298.15 K (Hartree): -419.625813
Enthalpy at 298.15 K (Hartree): -419.624868
Free energy at 298.15 K (Hartree): -419.671123
Heat capacity at 298.15 K (cal/mol K): 30.917
Atomization energy at 0 K (kcal/mol): -1384.3363097381
Atomization energy at 298.15 K (kcal/mol): -1390.815340163
Atomization enthalpy at 298.15 K (kcal/mol): -1398.519268156
Atomization free energy at 298.15 K (kcal/mol): -1292.90699342