Molecule SMILES: C#CCC(=O)CCO
Rotational constants A, B, C (GHz): 8.30825, 0.80841, 0.74683
Dipole moment mu (Debye): 1.5042
Isotropic polarizability alpha (Bohr^3): 67.31
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0182
HOMO-LUMO gap (Hartree): 0.2329
Electronic spatial extent r2 (Bohr^2): 1445.1263
Zero-point vibrational energy (Hartree): 0.126333
Internal energy at 0 K (Hartree): -383.715531
Internal energy at 298.15 K (Hartree): -383.705919
Enthalpy at 298.15 K (Hartree): -383.704975
Free energy at 298.15 K (Hartree): -383.752699
Heat capacity at 298.15 K (cal/mol K): 32.484
Atomization energy at 0 K (kcal/mol): -1571.004549513
Atomization energy at 298.15 K (kcal/mol): -1579.193541963
Atomization enthalpy at 298.15 K (kcal/mol): -1588.084089475
Atomization free energy at 298.15 K (kcal/mol): -1467.3149623531