Molecule SMILES: C#Cc1c(cco1)C=O
Rotational constants A, B, C (GHz): 2.28283, 1.59589, 0.93926
Dipole moment mu (Debye): 2.6488
Isotropic polarizability alpha (Bohr^3): 79.21
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0684
HOMO-LUMO gap (Hartree): 0.1704
Electronic spatial extent r2 (Bohr^2): 1141.2508
Zero-point vibrational energy (Hartree): 0.088387
Internal energy at 0 K (Hartree): -419.435483
Internal energy at 298.15 K (Hartree): -419.427823
Enthalpy at 298.15 K (Hartree): -419.426879
Free energy at 298.15 K (Hartree): -419.467942
Heat capacity at 298.15 K (cal/mol K): 28.052
Atomization energy at 0 K (kcal/mol): -1492.109097961
Atomization energy at 298.15 K (kcal/mol): -1498.857957256
Atomization enthalpy at 298.15 K (kcal/mol): -1505.968889244
Atomization free energy at 298.15 K (kcal/mol): -1403.0793760591