Molecule SMILES: OC(C#C)C1C(O)C1O
Rotational constants A, B, C (GHz): 2.53361, 1.22564, 0.96057
Dipole moment mu (Debye): 2.582
Isotropic polarizability alpha (Bohr^3): 70.51
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 1231.5532
Zero-point vibrational energy (Hartree): 0.132594
Internal energy at 0 K (Hartree): -458.882495
Internal energy at 298.15 K (Hartree): -458.872712
Enthalpy at 298.15 K (Hartree): -458.871768
Free energy at 298.15 K (Hartree): -458.917517
Heat capacity at 298.15 K (cal/mol K): 35.884
Atomization energy at 0 K (kcal/mol): -1635.2520584781
Atomization energy at 298.15 K (kcal/mol): -1644.222299633
Atomization enthalpy at 298.15 K (kcal/mol): -1653.705215641
Atomization free energy at 298.15 K (kcal/mol): -1520.8326949271