Molecule SMILES: CC(O)C(O)(C#C)C#C
Rotational constants A, B, C (GHz): 1.86966, 1.46002, 1.28779
Dipole moment mu (Debye): 1.8147
Isotropic polarizability alpha (Bohr^3): 76.22
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): 0.0048
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 1129.0673
Zero-point vibrational energy (Hartree): 0.130249
Internal energy at 0 K (Hartree): -421.742902
Internal energy at 298.15 K (Hartree): -421.732414
Enthalpy at 298.15 K (Hartree): -421.73147
Free energy at 298.15 K (Hartree): -421.777634
Heat capacity at 298.15 K (cal/mol K): 38.808
Atomization energy at 0 K (kcal/mol): -1684.3320474041
Atomization energy at 298.15 K (kcal/mol): -1692.8605222231
Atomization enthalpy at 298.15 K (kcal/mol): -1702.343438231
Atomization free energy at 298.15 K (kcal/mol): -1569.986729915