Molecule SMILES: CC(O)C1CC(O1)C#C
Rotational constants A, B, C (GHz): 4.34364, 0.88978, 0.84662
Dipole moment mu (Debye): 1.2779
Isotropic polarizability alpha (Bohr^3): 78.24
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.2773
Electronic spatial extent r2 (Bohr^2): 1414.6481
Zero-point vibrational energy (Hartree): 0.157097
Internal energy at 0 K (Hartree): -422.974569
Internal energy at 298.15 K (Hartree): -422.965105
Enthalpy at 298.15 K (Hartree): -422.964161
Free energy at 298.15 K (Hartree): -423.009265
Heat capacity at 298.15 K (cal/mol K): 35.136
Atomization energy at 0 K (kcal/mol): -1829.362554993
Atomization energy at 298.15 K (kcal/mol): -1840.310704516
Atomization enthalpy at 298.15 K (kcal/mol): -1850.979612534
Atomization free energy at 298.15 K (kcal/mol): -1701.6236854081