Molecule SMILES: OCC1(C#C)C(O)C1O
Rotational constants A, B, C (GHz): 1.99174, 1.46295, 1.13287
Dipole moment mu (Debye): 3.5513
Isotropic polarizability alpha (Bohr^3): 71.38
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.2588
Electronic spatial extent r2 (Bohr^2): 1144.5496
Zero-point vibrational energy (Hartree): 0.133034
Internal energy at 0 K (Hartree): -458.889734
Internal energy at 298.15 K (Hartree): -458.880109
Enthalpy at 298.15 K (Hartree): -458.879164
Free energy at 298.15 K (Hartree): -458.923776
Heat capacity at 298.15 K (cal/mol K): 36.037
Atomization energy at 0 K (kcal/mol): -1639.7945961291
Atomization energy at 298.15 K (kcal/mol): -1648.8639837061
Atomization enthalpy at 298.15 K (kcal/mol): -1658.3462722051
Atomization free energy at 298.15 K (kcal/mol): -1524.7602737581