Molecule SMILES: CCC(O)C1(CO1)C#C
Rotational constants A, B, C (GHz): 2.25465, 1.33012, 0.93539
Dipole moment mu (Debye): 1.2514
Isotropic polarizability alpha (Bohr^3): 77.92
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.278
Electronic spatial extent r2 (Bohr^2): 1291.3292
Zero-point vibrational energy (Hartree): 0.156015
Internal energy at 0 K (Hartree): -422.970809
Internal energy at 298.15 K (Hartree): -422.961004
Enthalpy at 298.15 K (Hartree): -422.960059
Free energy at 298.15 K (Hartree): -423.005401
Heat capacity at 298.15 K (cal/mol K): 36.523
Atomization energy at 0 K (kcal/mol): -1827.003121153
Atomization energy at 298.15 K (kcal/mol): -1837.737290107
Atomization enthalpy at 298.15 K (kcal/mol): -1848.405570616
Atomization free energy at 298.15 K (kcal/mol): -1699.198990632