Molecule SMILES: CC(O)C1(O)CC1C#C
Rotational constants A, B, C (GHz): 2.28538, 1.28123, 1.07421
Dipole moment mu (Debye): 2.7025
Isotropic polarizability alpha (Bohr^3): 78.33
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0403
HOMO-LUMO gap (Hartree): 0.2835
Electronic spatial extent r2 (Bohr^2): 1221.8682
Zero-point vibrational energy (Hartree): 0.155597
Internal energy at 0 K (Hartree): -422.975946
Internal energy at 298.15 K (Hartree): -422.965964
Enthalpy at 298.15 K (Hartree): -422.96502
Free energy at 298.15 K (Hartree): -423.010344
Heat capacity at 298.15 K (cal/mol K): 37.87
Atomization energy at 0 K (kcal/mol): -1830.2266348861
Atomization energy at 298.15 K (kcal/mol): -1840.849734747
Atomization enthalpy at 298.15 K (kcal/mol): -1851.518642765
Atomization free energy at 298.15 K (kcal/mol): -1702.300767619