Molecule SMILES: C#CCCOCCC=O
Rotational constants A, B, C (GHz): 11.54646, 0.42785, 0.42064
Dipole moment mu (Debye): 2.237
Isotropic polarizability alpha (Bohr^3): 80.55
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): -0.0285
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 2459.4982
Zero-point vibrational energy (Hartree): 0.154953
Internal energy at 0 K (Hartree): -422.990338
Internal energy at 298.15 K (Hartree): -422.979615
Enthalpy at 298.15 K (Hartree): -422.97867
Free energy at 298.15 K (Hartree): -423.028229
Heat capacity at 298.15 K (cal/mol K): 35.991
Atomization energy at 0 K (kcal/mol): -1839.2577444141
Atomization energy at 298.15 K (kcal/mol): -1849.4158601061
Atomization enthalpy at 298.15 K (kcal/mol): -1860.0841406151
Atomization free energy at 298.15 K (kcal/mol): -1713.5237660841