Molecule SMILES: OCC(O)C(O)C#C
Rotational constants A, B, C (GHz): 3.80303, 1.26196, 1.00103
Dipole moment mu (Debye): 1.6984
Isotropic polarizability alpha (Bohr^3): 62.98
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2895
Electronic spatial extent r2 (Bohr^2): 1125.3694
Zero-point vibrational energy (Hartree): 0.127106
Internal energy at 0 K (Hartree): -420.821504
Internal energy at 298.15 K (Hartree): -420.812043
Enthalpy at 298.15 K (Hartree): -420.811099
Free energy at 298.15 K (Hartree): -420.855576
Heat capacity at 298.15 K (cal/mol K): 33.798
Atomization energy at 0 K (kcal/mol): -1500.8277080071
Atomization energy at 298.15 K (kcal/mol): -1509.110826807
Atomization enthalpy at 298.15 K (kcal/mol): -1518.001374319
Atomization free energy at 298.15 K (kcal/mol): -1394.939329311