Molecule SMILES: CC(O)C1(CCO1)C#C
Rotational constants A, B, C (GHz): 1.94143, 1.77651, 1.14839
Dipole moment mu (Debye): 1.2501
Isotropic polarizability alpha (Bohr^3): 77.16
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2751
Electronic spatial extent r2 (Bohr^2): 1131.736
Zero-point vibrational energy (Hartree): 0.15676
Internal energy at 0 K (Hartree): -422.973912
Internal energy at 298.15 K (Hartree): -422.964406
Enthalpy at 298.15 K (Hartree): -422.963462
Free energy at 298.15 K (Hartree): -423.008045
Heat capacity at 298.15 K (cal/mol K): 35.705
Atomization energy at 0 K (kcal/mol): -1828.9502815801
Atomization energy at 298.15 K (kcal/mol): -1839.8720757251
Atomization enthalpy at 298.15 K (kcal/mol): -1850.540983743
Atomization free energy at 298.15 K (kcal/mol): -1700.858124428