Molecule SMILES: CCC1(O)CC1(O)C#C
Rotational constants A, B, C (GHz): 3.00976, 1.14659, 0.97218
Dipole moment mu (Debye): 1.9989
Isotropic polarizability alpha (Bohr^3): 79.55
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.037
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 1278.2772
Zero-point vibrational energy (Hartree): 0.154582
Internal energy at 0 K (Hartree): -422.971183
Internal energy at 298.15 K (Hartree): -422.960812
Enthalpy at 298.15 K (Hartree): -422.959868
Free energy at 298.15 K (Hartree): -423.005876
Heat capacity at 298.15 K (cal/mol K): 38.785
Atomization energy at 0 K (kcal/mol): -1827.2378095191
Atomization energy at 298.15 K (kcal/mol): -1837.616808379
Atomization enthalpy at 298.15 K (kcal/mol): -1848.285716397
Atomization free energy at 298.15 K (kcal/mol): -1699.497057407